data_WX4 # _chem_comp.id WX4 _chem_comp.name "{1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-11-17 _chem_comp.pdbx_modified_date 2022-07-08 _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 299.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WX4 _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 5S6L _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 WX4 C10 C1 C 0 1 N N N -45.793 -30.941 1.092 -0.007 2.704 0.421 C10 WX4 1 WX4 N12 N1 N 0 1 N N N -44.921 -29.325 2.931 -1.002 0.587 -0.308 N12 WX4 2 WX4 C13 C2 C 0 1 N N N -44.803 -28.216 1.925 0.312 -0.066 -0.365 C13 WX4 3 WX4 C20 C3 C 0 1 Y N N -48.518 -28.742 5.417 -5.363 1.069 0.045 C20 WX4 4 WX4 C21 C4 C 0 1 Y N N -47.655 -28.917 4.366 -4.056 1.339 -0.102 C21 WX4 5 WX4 C22 C5 C 0 1 Y N N -46.363 -29.042 4.904 -3.351 0.059 -0.040 C22 WX4 6 WX4 C02 C6 C 0 1 N N N -48.261 -24.685 -0.909 5.802 -0.971 0.628 C02 WX4 7 WX4 C03 C7 C 0 1 Y N N -47.058 -25.542 -0.472 4.605 -0.515 -0.165 C03 WX4 8 WX4 C04 C8 C 0 1 Y N N -47.103 -26.874 -0.112 3.501 0.102 0.317 C04 WX4 9 WX4 C08 C9 C 0 1 N N R -45.478 -28.600 0.613 1.384 0.970 -0.714 C08 WX4 10 WX4 C09 C10 C 0 1 N N N -46.433 -29.679 0.723 1.386 2.073 0.349 C09 WX4 11 WX4 C11 C11 C 0 1 N N N -44.822 -30.717 2.267 -1.038 1.618 0.737 C11 WX4 12 WX4 C14 C12 C 0 1 Y N N -45.076 -29.191 4.361 -2.010 -0.342 -0.124 C14 WX4 13 WX4 C16 C13 C 0 1 Y N N -44.211 -29.197 6.483 -2.690 -2.529 0.154 C16 WX4 14 WX4 C18 C14 C 0 1 Y N N -46.481 -28.961 6.255 -4.340 -0.925 0.147 C18 WX4 15 WX4 N05 N2 N 0 1 Y N N -45.883 -27.261 0.163 2.697 0.322 -0.749 N05 WX4 16 WX4 N06 N3 N 0 1 Y N N -45.078 -26.185 -0.001 3.285 -0.135 -1.799 N06 WX4 17 WX4 N07 N4 N 0 1 Y N N -45.806 -25.116 -0.407 4.427 -0.636 -1.486 N07 WX4 18 WX4 N15 N5 N 0 1 Y N N -44.037 -29.272 5.176 -1.731 -1.638 -0.022 N15 WX4 19 WX4 N17 N6 N 0 1 Y N N -45.385 -29.036 7.033 -3.961 -2.198 0.239 N17 WX4 20 WX4 N19 N7 N 0 1 Y N N -47.804 -28.795 6.522 -5.546 -0.281 0.195 N19 WX4 21 WX4 O01 O1 O 0 1 N N N -48.163 -23.348 -0.512 5.606 -0.659 2.009 O01 WX4 22 WX4 H101 H1 H 0 0 N N N -46.564 -31.667 1.390 -0.024 3.461 1.205 H101 WX4 23 WX4 H102 H2 H 0 0 N N N -45.235 -31.333 0.228 -0.248 3.166 -0.536 H102 WX4 24 WX4 H132 H3 H 0 0 N N N -43.739 -28.012 1.737 0.539 -0.510 0.604 H132 WX4 25 WX4 H131 H4 H 0 0 N N N -45.284 -27.312 2.327 0.299 -0.845 -1.127 H131 WX4 26 WX4 H201 H5 H 0 0 N N N -49.585 -28.589 5.351 -6.152 1.807 0.049 H201 WX4 27 WX4 H211 H6 H 0 0 N N N -47.919 -28.952 3.319 -3.610 2.313 -0.239 H211 WX4 28 WX4 H021 H7 H 0 0 N N N -49.173 -25.114 -0.468 5.926 -2.048 0.513 H021 WX4 29 WX4 H022 H8 H 0 0 N N N -48.333 -24.719 -2.006 6.695 -0.463 0.264 H022 WX4 30 WX4 H041 H9 H 0 0 N N N -47.990 -27.489 -0.065 3.303 0.365 1.345 H041 WX4 31 WX4 H081 H10 H 0 0 N N N -44.677 -28.938 -0.061 1.165 1.405 -1.689 H081 WX4 32 WX4 H091 H11 H 0 0 N N N -47.176 -29.419 1.492 2.118 2.835 0.081 H091 WX4 33 WX4 H092 H12 H 0 0 N N N -46.938 -29.807 -0.246 1.642 1.644 1.318 H092 WX4 34 WX4 H111 H13 H 0 0 N N N -45.031 -31.478 3.034 -0.805 1.166 1.701 H111 WX4 35 WX4 H112 H14 H 0 0 N N N -43.796 -30.846 1.893 -2.033 2.062 0.775 H112 WX4 36 WX4 H161 H15 H 0 0 N N N -43.346 -29.272 7.125 -2.421 -3.572 0.232 H161 WX4 37 WX4 H191 H16 H 0 0 N N N -48.187 -28.722 7.443 -6.404 -0.716 0.320 H191 WX4 38 WX4 H011 H17 H 0 0 N N N -48.930 -22.872 -0.809 6.339 -0.925 2.581 H011 WX4 39 # 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 WX4 C02 O01 SING N N 1 WX4 C02 C03 SING N N 2 WX4 C03 N07 SING Y N 3 WX4 C03 C04 DOUB Y N 4 WX4 N07 N06 DOUB Y N 5 WX4 C04 N05 SING Y N 6 WX4 N06 N05 SING Y N 7 WX4 N05 C08 SING N N 8 WX4 C08 C09 SING N N 9 WX4 C08 C13 SING N N 10 WX4 C09 C10 SING N N 11 WX4 C10 C11 SING N N 12 WX4 C13 N12 SING N N 13 WX4 C11 N12 SING N N 14 WX4 N12 C14 SING N N 15 WX4 C14 C22 DOUB Y N 16 WX4 C14 N15 SING Y N 17 WX4 C21 C22 SING Y N 18 WX4 C21 C20 DOUB Y N 19 WX4 C22 C18 SING Y N 20 WX4 N15 C16 DOUB Y N 21 WX4 C20 N19 SING Y N 22 WX4 C18 N19 SING Y N 23 WX4 C18 N17 DOUB Y N 24 WX4 C16 N17 SING Y N 25 WX4 C10 H101 SING N N 26 WX4 C10 H102 SING N N 27 WX4 C13 H132 SING N N 28 WX4 C13 H131 SING N N 29 WX4 C20 H201 SING N N 30 WX4 C21 H211 SING N N 31 WX4 C02 H021 SING N N 32 WX4 C02 H022 SING N N 33 WX4 C04 H041 SING N N 34 WX4 C08 H081 SING N N 35 WX4 C09 H091 SING N N 36 WX4 C09 H092 SING N N 37 WX4 C11 H111 SING N N 38 WX4 C11 H112 SING N N 39 WX4 C16 H161 SING N N 40 WX4 N19 H191 SING N N 41 WX4 O01 H011 SING N N 42 # 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 WX4 SMILES ACDLabs 12.01 "C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4" WX4 InChI InChI 1.03 "InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m1/s1" WX4 InChIKey InChI 1.03 ASNUGOSBOWLSJV-LLVKDONJSA-N WX4 SMILES_CANONICAL CACTVS 3.385 "OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34" WX4 SMILES CACTVS 3.385 "OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34" WX4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4)CO" WX4 SMILES "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO" # 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 WX4 "SYSTEMATIC NAME" ACDLabs 12.01 "{1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol" WX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[1-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,2,3-triazol-4-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WX4 "Create component" 2020-11-17 RCSB WX4 "Initial release" 2022-07-13 RCSB #