data_06Q # _chem_comp.id 06Q _chem_comp.name "N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H35 F N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-09-29 _chem_comp.pdbx_modified_date 2024-09-27 _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 614.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 06Q _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 8GXG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBC _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 06Q C02 C1 C 0 1 N N N N N N 8.106 11.664 22.758 -3.777 -0.063 0.587 C02 06Q 1 06Q C04 C2 C 0 1 N N S N N N 7.687 14.058 23.475 -1.629 -1.189 0.350 C04 06Q 2 06Q C05 C3 C 0 1 N N N N N N 7.767 15.044 24.695 -1.780 -2.051 -0.905 C05 06Q 3 06Q C06 C4 C 0 1 Y N N N N N 6.718 14.384 25.666 -3.190 -2.576 -0.987 C06 06Q 4 06Q C07 C5 C 0 1 Y N N N N N 5.352 14.623 25.476 -3.514 -3.782 -0.393 C07 06Q 5 06Q C08 C6 C 0 1 Y N N N N N 4.460 13.994 26.331 -4.807 -4.265 -0.467 C08 06Q 6 06Q C09 C7 C 0 1 Y N N N N N 4.969 13.124 27.357 -5.778 -3.539 -1.136 C09 06Q 7 06Q C11 C8 C 0 1 Y N N N N N 6.313 12.893 27.530 -5.453 -2.332 -1.730 C11 06Q 8 06Q C12 C9 C 0 1 Y N N N N N 7.216 13.520 26.662 -4.161 -1.849 -1.651 C12 06Q 9 06Q C13 C10 C 0 1 N N N N N N 8.443 14.614 22.238 -0.191 -0.764 0.498 C13 06Q 10 06Q C15 C11 C 0 1 N N S N N N 8.461 15.637 20.005 2.184 -1.288 0.656 C15 06Q 11 06Q C16 C12 C 0 1 N N N N N N 8.016 14.790 18.722 2.601 -1.012 2.102 C16 06Q 12 06Q C17 C13 C 0 1 N N S N N N 8.420 13.305 18.942 3.980 -0.350 2.117 C17 06Q 13 06Q C18 C14 C 0 1 N N N N N N 9.836 13.200 19.055 4.482 -0.252 3.560 C18 06Q 14 06Q C19 C15 C 0 1 N N N N N N 10.331 11.831 18.830 5.721 0.651 3.583 C19 06Q 15 06Q C20 C16 C 0 1 N N N N N N 10.100 11.335 17.428 5.293 2.079 3.242 C20 06Q 16 06Q C22 C17 C 0 1 N N N N N N 7.815 12.568 17.646 3.881 1.023 1.517 C22 06Q 17 06Q C24 C18 C 0 1 N N S N N N 8.111 17.187 19.898 3.052 -2.408 0.079 C24 06Q 18 06Q C26 C19 C 0 1 N N N N N N 8.620 17.992 21.159 4.460 -1.906 -0.110 C26 06Q 19 06Q C28 C20 C 0 1 N N N N N N 10.321 19.041 22.608 6.068 -0.377 -1.117 C28 06Q 20 06Q C29 C21 C 0 1 Y N N N N N 10.377 18.396 24.023 6.062 0.783 -2.079 C29 06Q 21 06Q C30 C22 C 0 1 Y N N N N N 10.794 17.085 24.230 5.912 2.073 -1.606 C30 06Q 22 06Q C31 C23 C 0 1 Y N N N N N 10.861 16.601 25.551 5.907 3.137 -2.488 C31 06Q 23 06Q C32 C24 C 0 1 Y N N N N N 10.508 17.458 26.678 6.052 2.911 -3.844 C32 06Q 24 06Q C33 C25 C 0 1 Y N N N N N 10.106 18.767 26.464 6.202 1.621 -4.318 C33 06Q 25 06Q C34 C26 C 0 1 Y N N N N N 10.038 19.258 25.158 6.213 0.558 -3.435 C34 06Q 26 06Q C37 C27 C 0 1 Y N N N N N 8.883 10.411 23.076 -4.630 1.128 0.468 C37 06Q 27 06Q C38 C28 C 0 1 Y N N N N N 9.060 9.210 22.363 -5.945 1.184 0.801 C38 06Q 28 06Q C39 C29 C 0 1 Y N N N N N 9.955 8.419 23.191 -6.376 2.553 0.519 C39 06Q 29 06Q C40 C30 C 0 1 Y N N N N N 10.543 7.117 23.113 -7.588 3.237 0.642 C40 06Q 30 06Q C41 C31 C 0 1 Y N N N N N 11.387 6.699 24.126 -7.662 4.553 0.282 C41 06Q 31 06Q C42 C32 C 0 1 Y N N N N N 11.685 7.534 25.257 -6.543 5.213 -0.206 C42 06Q 32 06Q C43 C33 C 0 1 Y N N N N N 11.112 8.813 25.349 -5.338 4.556 -0.335 C43 06Q 33 06Q C44 C34 C 0 1 Y N N N N N 10.266 9.232 24.319 -5.238 3.218 0.026 C44 06Q 34 06Q F10 F1 F 0 1 N N N N N N 4.099 12.515 28.198 -7.042 -4.010 -1.210 F10 06Q 35 06Q N03 N1 N 0 1 N N N N N N 8.344 12.771 23.749 -2.479 -0.001 0.231 N03 06Q 36 06Q N14 N2 N 0 1 N N N N N N 7.662 15.103 21.142 0.777 -1.694 0.623 N14 06Q 37 06Q N21 N3 N 0 1 N N N N N N 8.691 11.561 16.948 4.492 2.095 2.024 N21 06Q 38 06Q N27 N4 N 0 1 N N N N N N 10.036 18.182 21.389 4.699 -0.865 -0.933 N27 06Q 39 06Q O01 O1 O 0 1 N N N N N N 7.405 11.834 21.846 -4.242 -1.104 1.012 O01 06Q 40 06Q O23 O2 O 0 1 N N N N N N 6.670 12.789 17.330 3.208 1.166 0.518 O23 06Q 41 06Q O25 O3 O 0 1 N N N N N N 8.693 17.847 18.742 3.059 -3.517 0.981 O25 06Q 42 06Q O35 O4 O 0 1 N N N N N N 7.872 18.489 21.906 5.378 -2.437 0.478 O35 06Q 43 06Q O36 O5 O 0 1 N N N N N N 9.629 14.600 22.218 0.097 0.414 0.503 O36 06Q 44 06Q O45 O6 O 0 1 Y N N N N N 9.625 10.391 24.207 -4.222 2.333 0.018 O45 06Q 45 06Q H1 H1 H 0 1 N N N N N N 6.631 13.899 23.212 -1.930 -1.765 1.225 H1 06Q 46 06Q H2 H2 H 0 1 N N N N N N 8.774 15.062 25.137 -1.565 -1.449 -1.788 H2 06Q 47 06Q H3 H3 H 0 1 N N N N N N 7.472 16.065 24.412 -1.083 -2.888 -0.857 H3 06Q 48 06Q H4 H4 H 0 1 N N N N N N 5.004 15.276 24.689 -2.756 -4.347 0.128 H4 06Q 49 06Q H5 H5 H 0 1 N N N N N N 3.397 14.155 26.228 -5.059 -5.207 -0.004 H5 06Q 50 06Q H6 H6 H 0 1 N N N N N N 6.665 12.243 28.317 -6.210 -1.766 -2.253 H6 06Q 51 06Q H7 H7 H 0 1 N N N N N N 8.278 13.344 26.755 -3.908 -0.905 -2.110 H7 06Q 52 06Q H8 H8 H 0 1 N N N N N N 9.539 15.509 20.179 2.315 -0.384 0.062 H8 06Q 53 06Q H9 H9 H 0 1 N N N N N N 8.520 15.182 17.826 1.874 -0.349 2.570 H9 06Q 54 06Q H10 H10 H 0 1 N N N N N N 6.926 14.862 18.591 2.644 -1.952 2.654 H10 06Q 55 06Q H11 H11 H 0 1 N N N N N N 7.916 12.916 19.839 4.677 -0.950 1.531 H11 06Q 56 06Q H12 H12 H 0 1 N N N N N N 10.132 13.518 20.066 3.704 0.177 4.191 H12 06Q 57 06Q H13 H13 H 0 1 N N N N N N 10.297 13.866 18.311 4.744 -1.245 3.925 H13 06Q 58 06Q H14 H14 H 0 1 N N N N N N 9.816 11.155 19.528 6.170 0.630 4.576 H14 06Q 59 06Q H15 H15 H 0 1 N N N N N N 11.412 11.813 19.032 6.444 0.298 2.847 H15 06Q 60 06Q H16 H16 H 0 1 N N N N N N 10.311 10.256 17.399 4.704 2.484 4.065 H16 06Q 61 06Q H17 H17 H 0 1 N N N N N N 10.789 11.862 16.752 6.179 2.695 3.096 H17 06Q 62 06Q H18 H18 H 0 1 N N N N N N 7.016 17.280 19.859 2.646 -2.724 -0.882 H18 06Q 63 06Q H19 H19 H 0 1 N N N N N N 11.298 19.518 22.438 6.689 -1.178 -1.518 H19 06Q 64 06Q H20 H20 H 0 1 N N N N N N 9.537 19.812 22.642 6.470 -0.051 -0.158 H20 06Q 65 06Q H21 H21 H 0 1 N N N N N N 11.060 16.452 23.396 5.799 2.250 -0.546 H21 06Q 66 06Q H22 H22 H 0 1 N N N N N N 11.177 15.584 25.732 5.789 4.145 -2.118 H22 06Q 67 06Q H23 H23 H 0 1 N N N N N N 10.560 17.070 27.685 6.047 3.743 -4.534 H23 06Q 68 06Q H24 H24 H 0 1 N N N N N N 9.848 19.401 27.299 6.315 1.445 -5.377 H24 06Q 69 06Q H25 H25 H 0 1 N N N N N N 9.734 20.279 24.984 6.334 -0.450 -3.804 H25 06Q 70 06Q H26 H26 H 0 1 N N N N N N 8.627 8.937 21.412 -6.551 0.380 1.193 H26 06Q 71 06Q H27 H27 H 0 1 N N N N N N 10.331 6.470 22.275 -8.462 2.728 1.021 H27 06Q 72 06Q H28 H28 H 0 1 N N N N N N 11.834 5.718 24.065 -8.599 5.083 0.376 H28 06Q 73 06Q H29 H29 H 0 1 N N N N N N 12.347 7.179 26.033 -6.617 6.253 -0.487 H29 06Q 74 06Q H30 H30 H 0 1 N N N N N N 11.320 9.455 26.192 -4.474 5.080 -0.716 H30 06Q 75 06Q H31 H31 H 0 1 N N N N N N 8.921 12.638 24.555 -2.107 0.830 -0.103 H31 06Q 76 06Q H32 H32 H 0 1 N N N N N N 6.662 15.087 21.140 0.541 -2.633 0.692 H32 06Q 77 06Q H33 H33 H 0 1 N N N N N N 8.338 11.044 16.168 4.399 2.937 1.553 H33 06Q 78 06Q H34 H34 H 0 1 N N N N N N 10.749 17.790 20.808 3.965 -0.440 -1.404 H34 06Q 79 06Q H35 H35 H 0 1 N N N N N N 8.444 18.764 18.742 3.408 -3.309 1.858 H35 06Q 80 # 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 06Q N21 C20 SING N N 1 06Q N21 C22 SING N N 2 06Q O23 C22 DOUB N N 3 06Q C20 C19 SING N N 4 06Q C22 C17 SING N N 5 06Q C16 C17 SING N N 6 06Q C16 C15 SING N N 7 06Q O25 C24 SING N N 8 06Q C19 C18 SING N N 9 06Q C17 C18 SING N N 10 06Q C24 C15 SING N N 11 06Q C24 C26 SING N N 12 06Q C15 N14 SING N N 13 06Q N14 C13 SING N N 14 06Q C26 N27 SING N N 15 06Q C26 O35 DOUB N N 16 06Q N27 C28 SING N N 17 06Q O01 C02 DOUB N N 18 06Q O36 C13 DOUB N N 19 06Q C13 C04 SING N N 20 06Q C38 C37 DOUB Y N 21 06Q C38 C39 SING Y N 22 06Q C28 C29 SING N N 23 06Q C02 C37 SING N N 24 06Q C02 N03 SING N N 25 06Q C37 O45 SING Y N 26 06Q C40 C39 DOUB Y N 27 06Q C40 C41 SING Y N 28 06Q C39 C44 SING Y N 29 06Q C04 N03 SING N N 30 06Q C04 C05 SING N N 31 06Q C29 C30 DOUB Y N 32 06Q C29 C34 SING Y N 33 06Q C41 C42 DOUB Y N 34 06Q O45 C44 SING Y N 35 06Q C30 C31 SING Y N 36 06Q C44 C43 DOUB Y N 37 06Q C05 C06 SING N N 38 06Q C34 C33 DOUB Y N 39 06Q C42 C43 SING Y N 40 06Q C07 C06 DOUB Y N 41 06Q C07 C08 SING Y N 42 06Q C31 C32 DOUB Y N 43 06Q C06 C12 SING Y N 44 06Q C08 C09 DOUB Y N 45 06Q C33 C32 SING Y N 46 06Q C12 C11 DOUB Y N 47 06Q C09 C11 SING Y N 48 06Q C09 F10 SING N N 49 06Q C04 H1 SING N N 50 06Q C05 H2 SING N N 51 06Q C05 H3 SING N N 52 06Q C07 H4 SING N N 53 06Q C08 H5 SING N N 54 06Q C11 H6 SING N N 55 06Q C12 H7 SING N N 56 06Q C15 H8 SING N N 57 06Q C16 H9 SING N N 58 06Q C16 H10 SING N N 59 06Q C17 H11 SING N N 60 06Q C18 H12 SING N N 61 06Q C18 H13 SING N N 62 06Q C19 H14 SING N N 63 06Q C19 H15 SING N N 64 06Q C20 H16 SING N N 65 06Q C20 H17 SING N N 66 06Q C24 H18 SING N N 67 06Q C28 H19 SING N N 68 06Q C28 H20 SING N N 69 06Q C30 H21 SING N N 70 06Q C31 H22 SING N N 71 06Q C32 H23 SING N N 72 06Q C33 H24 SING N N 73 06Q C34 H25 SING N N 74 06Q C38 H26 SING N N 75 06Q C40 H27 SING N N 76 06Q C41 H28 SING N N 77 06Q C42 H29 SING N N 78 06Q C43 H30 SING N N 79 06Q N03 H31 SING N N 80 06Q N14 H32 SING N N 81 06Q N21 H33 SING N N 82 06Q N27 H34 SING N N 83 06Q O25 H35 SING N N 84 # 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 06Q InChI InChI 1.06 "InChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26-,27-,30-/m0/s1" 06Q InChIKey InChI 1.06 RXCWWLZLSPDOKP-LRVPPHGTSA-N 06Q SMILES_CANONICAL CACTVS 3.385 "O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5" 06Q SMILES CACTVS 3.385 "O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5" 06Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)[C@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)c4cc5ccccc5o4)O" 06Q SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CNC(=O)C(C(CC2CCCNC2=O)NC(=O)C(Cc3ccc(cc3)F)NC(=O)c4cc5ccccc5o4)O" # _pdbx_chem_comp_identifier.comp_id 06Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 06Q "Create component" 2022-09-29 PDBC 06Q "Initial release" 2023-06-07 RCSB 06Q "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id 06Q _pdbx_chem_comp_pcm.modified_residue_id CYS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Covalent chemical modification" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom C24 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom SG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #