data_WZG # _chem_comp.id WZG _chem_comp.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H38 N7 O16 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-11-19 _chem_comp.pdbx_modified_date 2021-06-11 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 781.561 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WZG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7KPU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal WZG N1A N1 N 0 1 Y N N 28.674 22.508 11.750 -4.843 6.502 2.098 N1A WZG 1 WZG C2A C1 C 0 1 Y N N 29.275 22.569 12.964 -5.714 5.538 2.336 C2A WZG 2 WZG N3A N2 N 0 1 Y N N 28.582 22.634 14.117 -5.535 4.305 1.915 N3A WZG 3 WZG C4A C2 C 0 1 Y N N 27.227 22.633 14.060 -4.450 3.977 1.220 C4A WZG 4 WZG C5A C3 C 0 1 Y N N 26.643 22.571 12.869 -3.494 4.966 0.939 C5A WZG 5 WZG C6A C4 C 0 1 Y N N 27.357 22.508 11.715 -3.729 6.269 1.411 C6A WZG 6 WZG N6A N3 N 0 1 N N N 27.069 22.433 10.308 -2.823 7.286 1.166 N6A WZG 7 WZG N7A N4 N 0 1 Y N N 25.303 22.572 13.022 -2.504 4.375 0.228 N7A WZG 8 WZG C8A C5 C 0 1 Y N N 25.054 22.659 14.294 -2.785 3.116 0.059 C8A WZG 9 WZG N9A N5 N 0 1 Y N N 26.198 22.695 14.937 -3.976 2.821 0.652 N9A WZG 10 WZG C1B C6 C 0 1 N N R 26.599 22.754 16.307 -4.630 1.510 0.679 C1B WZG 11 WZG C2B C7 C 0 1 N N R 27.014 24.225 16.803 -5.661 1.391 -0.473 C2B WZG 12 WZG O2B O1 O 0 1 N N N 27.839 24.029 17.975 -6.928 1.921 -0.080 O2B WZG 13 WZG C3B C8 C 0 1 N N S 25.853 24.764 17.016 -5.743 -0.141 -0.677 C3B WZG 14 WZG O3B O2 O 0 1 N N N 25.886 25.927 17.922 -6.874 -0.678 0.011 O3B WZG 15 WZG P3B P1 P 0 1 N N N 26.241 27.372 17.267 -8.047 -1.493 -0.732 P3B WZG 16 WZG O7A O3 O 0 1 N N N 26.019 28.336 18.405 -9.216 -1.832 0.322 O7A WZG 17 WZG O8A O4 O 0 1 N N N 25.322 27.672 16.132 -8.598 -0.672 -1.832 O8A WZG 18 WZG O9A O5 O 0 1 N N N 27.667 27.323 16.755 -7.451 -2.864 -1.331 O9A WZG 19 WZG C4B C9 C 0 1 N N R 24.991 23.731 17.772 -4.434 -0.675 -0.062 C4B WZG 20 WZG O4B O6 O 0 1 N N N 25.529 22.476 17.061 -3.680 0.462 0.391 O4B WZG 21 WZG C5B C10 C 0 1 N N N 23.575 23.851 17.724 -3.638 -1.444 -1.119 C5B WZG 22 WZG O5B O7 O 0 1 N N N 23.147 23.867 16.407 -2.486 -2.033 -0.512 O5B WZG 23 WZG P1A P2 P 0 1 N N N 21.574 24.097 16.059 -1.419 -2.917 -1.332 P1A WZG 24 WZG O1A O8 O 0 1 N N N 20.658 23.566 17.098 -2.131 -4.260 -1.863 O1A WZG 25 WZG O2A O9 O 0 1 N N N 21.357 25.557 15.675 -0.914 -2.137 -2.484 O2A WZG 26 WZG O3A O10 O 0 1 N N N 21.603 23.195 14.750 -0.191 -3.306 -0.366 O3A WZG 27 WZG P2A P3 P 0 1 N N N 20.481 23.165 13.595 1.324 -3.787 -0.623 P2A WZG 28 WZG O4A O11 O 0 1 N N N 19.210 23.709 14.094 1.326 -5.326 -1.095 O4A WZG 29 WZG O5A O12 O 0 1 N N N 21.036 23.754 12.329 1.937 -2.947 -1.676 O5A WZG 30 WZG O6A O13 O 0 1 N N N 20.249 21.551 13.388 2.171 -3.642 0.739 O6A WZG 31 WZG CBP C11 C 0 1 N N N 20.988 19.842 11.815 4.061 -3.662 2.244 CBP WZG 32 WZG CCP C12 C 0 1 N N N 21.390 20.738 13.030 3.576 -3.891 0.812 CCP WZG 33 WZG CDP C13 C 0 1 N N N 19.840 18.902 12.200 3.778 -2.216 2.654 CDP WZG 34 WZG CEP C14 C 0 1 N N N 22.201 18.998 11.386 3.325 -4.614 3.190 CEP WZG 35 WZG CAP C15 C 0 1 N N R 20.449 20.726 10.712 5.566 -3.929 2.322 CAP WZG 36 WZG OAP O14 O 0 1 N N N 21.397 21.701 10.318 5.818 -5.313 2.070 OAP WZG 37 WZG C9P C16 C 0 1 N N N 20.011 20.046 9.430 6.278 -3.093 1.291 C9P WZG 38 WZG O9P O15 O 0 1 N N N 18.879 19.688 9.231 6.813 -3.626 0.342 O9P WZG 39 WZG N8P N6 N 0 1 N N N 21.034 19.818 8.424 6.321 -1.752 1.423 N8P WZG 40 WZG C7P C17 C 0 1 N N N 20.720 19.234 7.131 6.929 -0.931 0.373 C7P WZG 41 WZG C6P C18 C 0 1 N N N 20.183 17.791 7.140 6.847 0.545 0.767 C6P WZG 42 WZG C5P C19 C 0 1 N N N 21.094 16.953 8.051 7.472 1.389 -0.313 C5P WZG 43 WZG O5P O16 O 0 1 N N N 22.276 16.800 7.933 7.937 0.862 -1.302 O5P WZG 44 WZG N4P N7 N 0 1 N N N 20.364 16.355 9.139 7.515 2.729 -0.181 N4P WZG 45 WZG C3P C20 C 0 1 N N N 21.057 15.550 10.143 8.123 3.550 -1.232 C3P WZG 46 WZG C2P C21 C 0 1 N N N 21.101 14.131 9.604 8.042 5.026 -0.837 C2P WZG 47 WZG S1P S1 S 0 1 N N N 21.973 13.194 10.921 8.794 6.042 -2.138 S1P WZG 48 WZG C1 C22 C 0 1 N N N 20.596 12.842 12.088 8.605 7.729 -1.498 C1 WZG 49 WZG H2A H1 H 0 1 N N N 30.354 22.565 13.008 -6.606 5.772 2.899 H2A WZG 50 WZG H61A H2 H 0 0 N N N 27.926 22.404 9.793 -2.997 8.181 1.496 H61A WZG 51 WZG H62A H3 H 0 0 N N N 26.539 21.606 10.120 -2.014 7.103 0.663 H62A WZG 52 WZG H8A H4 H 0 1 N N N 24.074 22.695 14.745 -2.166 2.409 -0.474 H8A WZG 53 WZG H1B H5 H 0 1 N N N 27.438 22.070 16.501 -5.111 1.342 1.643 H1B WZG 54 WZG H2B H6 H 0 1 N N N 27.584 24.719 16.002 -5.297 1.885 -1.374 H2B WZG 55 WZG HO2A H7 H 0 0 N N N 28.115 24.873 18.313 -6.908 2.861 0.147 HO2A WZG 56 WZG H3B H8 H 0 1 N N N 25.339 25.037 16.083 -5.791 -0.383 -1.739 H3B WZG 57 WZG H1 H9 H 0 1 N N N 25.332 28.949 18.172 -9.957 -2.323 -0.057 H1 WZG 58 WZG H2 H10 H 0 1 N N N 27.674 27.493 15.820 -7.073 -3.453 -0.665 H2 WZG 59 WZG H4B H11 H 0 1 N N N 25.327 23.704 18.819 -4.660 -1.329 0.780 H4B WZG 60 WZG H51A H12 H 0 0 N N N 23.271 24.786 18.217 -4.264 -2.227 -1.546 H51A WZG 61 WZG H52A H13 H 0 0 N N N 23.119 22.996 18.245 -3.325 -0.759 -1.906 H52A WZG 62 WZG H3 H14 H 0 1 N N N 20.057 24.249 17.370 -2.486 -4.821 -1.160 H3 WZG 63 WZG H4 H15 H 0 1 N N N 18.907 24.394 13.509 0.938 -5.935 -0.451 H4 WZG 64 WZG H121 H16 H 0 0 N N N 21.677 20.104 13.882 3.778 -4.922 0.520 H121 WZG 65 WZG H122 H17 H 0 0 N N N 22.236 21.384 12.752 4.101 -3.214 0.138 H122 WZG 66 WZG H131 H18 H 0 0 N N N 20.171 18.228 13.004 2.701 -2.058 2.709 H131 WZG 67 WZG H132 H19 H 0 0 N N N 18.982 19.495 12.549 4.224 -2.020 3.629 H132 WZG 68 WZG H133 H20 H 0 0 N N N 19.543 18.308 11.323 4.207 -1.538 1.915 H133 WZG 69 WZG H141 H21 H 0 0 N N N 22.538 18.383 12.233 2.250 -4.465 3.090 H141 WZG 70 WZG H142 H22 H 0 0 N N N 21.915 18.344 10.549 3.575 -5.644 2.936 H142 WZG 71 WZG H143 H23 H 0 0 N N N 23.017 19.664 11.069 3.626 -4.409 4.218 H143 WZG 72 WZG H10 H24 H 0 1 N N N 19.568 21.246 11.117 5.930 -3.669 3.316 H10 WZG 73 WZG HO1 H25 H 0 1 N N N 21.365 22.435 10.920 5.519 -5.615 1.202 HO1 WZG 74 WZG HN8 H26 H 0 1 N N N 21.980 20.070 8.627 5.949 -1.331 2.214 HN8 WZG 75 WZG H71 H27 H 0 1 N N N 21.640 19.244 6.528 7.973 -1.217 0.247 H71 WZG 76 WZG H72 H28 H 0 1 N N N 19.961 19.870 6.653 6.394 -1.087 -0.565 H72 WZG 77 WZG H61 H29 H 0 1 N N N 19.153 17.778 7.527 5.803 0.830 0.893 H61 WZG 78 WZG H62 H30 H 0 1 N N N 20.196 17.381 6.119 7.382 0.700 1.704 H62 WZG 79 WZG HN4 H31 H 0 1 N N N 19.376 16.492 9.208 7.143 3.151 0.609 HN4 WZG 80 WZG H32 H32 H 0 1 N N N 22.078 15.930 10.296 9.167 3.264 -1.357 H32 WZG 81 WZG H31 H33 H 0 1 N N N 20.509 15.577 11.096 7.588 3.395 -2.169 H31 WZG 82 WZG H21 H34 H 0 1 N N N 20.085 13.738 9.450 6.997 5.312 -0.711 H21 WZG 83 WZG H22 H35 H 0 1 N N N 21.659 14.088 8.657 8.576 5.181 0.100 H22 WZG 84 WZG H11 H36 H 0 1 N N N 20.979 12.272 12.947 9.029 8.437 -2.210 H11 WZG 85 WZG H5 H37 H 0 1 N N N 20.163 13.790 12.441 7.546 7.947 -1.356 H5 WZG 86 WZG H12 H38 H 0 1 N N N 19.821 12.254 11.574 9.125 7.817 -0.545 H12 WZG 87 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal WZG C7P C6P SING N N 1 WZG C7P N8P SING N N 2 WZG C6P C5P SING N N 3 WZG O5P C5P DOUB N N 4 WZG C5P N4P SING N N 5 WZG N8P C9P SING N N 6 WZG N4P C3P SING N N 7 WZG O9P C9P DOUB N N 8 WZG C9P CAP SING N N 9 WZG C2P C3P SING N N 10 WZG C2P S1P SING N N 11 WZG N6A C6A SING N N 12 WZG OAP CAP SING N N 13 WZG CAP CBP SING N N 14 WZG S1P C1 SING N N 15 WZG CEP CBP SING N N 16 WZG C6A N1A DOUB Y N 17 WZG C6A C5A SING Y N 18 WZG N1A C2A SING Y N 19 WZG CBP CDP SING N N 20 WZG CBP CCP SING N N 21 WZG O5A P2A DOUB N N 22 WZG C5A N7A SING Y N 23 WZG C5A C4A DOUB Y N 24 WZG C2A N3A DOUB Y N 25 WZG N7A C8A DOUB Y N 26 WZG CCP O6A SING N N 27 WZG O6A P2A SING N N 28 WZG P2A O4A SING N N 29 WZG P2A O3A SING N N 30 WZG C4A N3A SING Y N 31 WZG C4A N9A SING Y N 32 WZG C8A N9A SING Y N 33 WZG O3A P1A SING N N 34 WZG N9A C1B SING N N 35 WZG O2A P1A DOUB N N 36 WZG P1A O5B SING N N 37 WZG P1A O1A SING N N 38 WZG O8A P3B DOUB N N 39 WZG C1B C2B SING N N 40 WZG C1B O4B SING N N 41 WZG O5B C5B SING N N 42 WZG O9A P3B SING N N 43 WZG C2B C3B SING N N 44 WZG C2B O2B SING N N 45 WZG C3B C4B SING N N 46 WZG C3B O3B SING N N 47 WZG O4B C4B SING N N 48 WZG P3B O3B SING N N 49 WZG P3B O7A SING N N 50 WZG C5B C4B SING N N 51 WZG C2A H2A SING N N 52 WZG N6A H61A SING N N 53 WZG N6A H62A SING N N 54 WZG C8A H8A SING N N 55 WZG C1B H1B SING N N 56 WZG C2B H2B SING N N 57 WZG O2B HO2A SING N N 58 WZG C3B H3B SING N N 59 WZG O7A H1 SING N N 60 WZG O9A H2 SING N N 61 WZG C4B H4B SING N N 62 WZG C5B H51A SING N N 63 WZG C5B H52A SING N N 64 WZG O1A H3 SING N N 65 WZG O4A H4 SING N N 66 WZG CCP H121 SING N N 67 WZG CCP H122 SING N N 68 WZG CDP H131 SING N N 69 WZG CDP H132 SING N N 70 WZG CDP H133 SING N N 71 WZG CEP H141 SING N N 72 WZG CEP H142 SING N N 73 WZG CEP H143 SING N N 74 WZG CAP H10 SING N N 75 WZG OAP HO1 SING N N 76 WZG N8P HN8 SING N N 77 WZG C7P H71 SING N N 78 WZG C7P H72 SING N N 79 WZG C6P H61 SING N N 80 WZG C6P H62 SING N N 81 WZG N4P HN4 SING N N 82 WZG C3P H32 SING N N 83 WZG C3P H31 SING N N 84 WZG C2P H21 SING N N 85 WZG C2P H22 SING N N 86 WZG C1 H11 SING N N 87 WZG C1 H5 SING N N 88 WZG C1 H12 SING N N 89 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor WZG SMILES ACDLabs 12.01 "n2cnc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O)(=O)O)O" WZG InChI InChI 1.03 "InChI=1S/C22H38N7O16P3S/c1-22(2,17(32)20(33)25-5-4-13(30)24-6-7-49-3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17+,21-/m1/s1" WZG InChIKey InChI 1.03 NYNSZKVCAZNSEH-GORZOVPNSA-N WZG SMILES_CANONICAL CACTVS 3.385 "CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" WZG SMILES CACTVS 3.385 "CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" WZG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC)O" WZG SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier WZG "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)" WZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-2,2-dimethyl-4-[[3-(2-methylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WZG "Create component" 2020-11-19 RCSB WZG "Initial release" 2021-06-16 RCSB ##