data_IQO # _chem_comp.id IQO _chem_comp.name "1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H29 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 551.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IQO _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 3O96 _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 IQO C4 C4 C 0 1 Y N N 11.138 -13.389 15.819 -7.240 0.577 0.954 C4 IQO 1 IQO C6 C6 C 0 1 Y N N 11.985 -15.647 15.802 -9.047 -0.277 2.297 C6 IQO 2 IQO C7 C7 C 0 1 Y N N 13.294 -15.187 16.170 -9.613 0.983 2.323 C7 IQO 3 IQO C8 C8 C 0 1 Y N N 13.513 -13.795 16.362 -8.994 2.039 1.676 C8 IQO 4 IQO C13 C13 C 0 1 N N N 9.811 -11.238 15.714 -5.118 0.832 -0.427 C13 IQO 5 IQO C15 C15 C 0 1 N N N 8.611 -9.300 16.770 -3.969 0.993 -2.638 C15 IQO 6 IQO C17 C17 C 0 1 Y N N 8.240 -6.278 14.470 -0.266 1.182 -2.167 C17 IQO 7 IQO C20 C20 C 0 1 Y N N 7.570 -4.775 12.214 2.194 0.581 -1.046 C20 IQO 8 IQO C21 C21 C 0 1 Y N N 8.797 -4.578 12.875 1.634 -0.266 -2.002 C21 IQO 9 IQO C22 C22 C 0 1 Y N N 9.117 -5.321 13.985 0.406 0.036 -2.553 C22 IQO 10 IQO C24 C24 C 0 1 Y N N 7.168 -2.495 11.105 3.799 -1.100 -0.010 C24 IQO 11 IQO C28 C28 C 0 1 Y N N 6.540 -4.574 7.548 6.592 1.914 0.367 C28 IQO 12 IQO C1 C1 C 0 1 N N N 8.977 -13.648 15.264 -6.002 -1.244 0.658 C1 IQO 13 IQO N2 N2 N 0 1 N N N 9.583 -14.900 15.286 -7.059 -1.608 1.408 N2 IQO 14 IQO C3 C3 C 0 1 Y N N 10.927 -14.695 15.637 -7.859 -0.486 1.613 C3 IQO 15 IQO N5 N5 N 0 1 N N N 9.949 -12.698 15.598 -6.083 0.069 0.368 N5 IQO 16 IQO C9 C9 C 0 1 Y N N 12.427 -12.885 16.187 -7.813 1.839 0.989 C9 IQO 17 IQO O10 O10 O 0 1 N N N 7.793 -13.417 14.999 -5.109 -1.988 0.297 O10 IQO 18 IQO C11 C11 C 0 1 N N N 9.793 -8.945 14.580 -2.725 1.518 -0.626 C11 IQO 19 IQO C12 C12 C 0 1 N N N 9.869 -10.485 14.377 -3.741 0.770 0.241 C12 IQO 20 IQO C14 C14 C 0 1 N N N 8.620 -10.811 16.553 -5.022 0.229 -1.832 C14 IQO 21 IQO C16 C16 C 0 1 N N N 8.605 -7.077 15.711 -1.607 1.506 -2.773 C16 IQO 22 IQO C18 C18 C 0 1 Y N N 7.000 -6.496 13.818 0.287 2.029 -1.223 C18 IQO 23 IQO C19 C19 C 0 1 Y N N 6.670 -5.742 12.690 1.512 1.735 -0.661 C19 IQO 24 IQO N23 N23 N 0 1 Y N N 6.881 -1.803 9.976 4.970 -1.397 0.521 N23 IQO 25 IQO C25 C25 C 0 1 Y N N 7.250 -3.993 11.054 3.512 0.263 -0.450 C25 IQO 26 IQO N26 N26 N 0 1 Y N N 7.038 -4.636 9.883 4.420 1.212 -0.320 N26 IQO 27 IQO C27 C27 C 0 1 Y N N 6.756 -3.906 8.775 5.611 0.924 0.217 C27 IQO 28 IQO C29 C29 C 0 1 Y N N 6.256 -3.823 6.399 7.809 1.592 0.924 C29 IQO 29 IQO C30 C30 C 0 1 Y N N 6.179 -2.476 6.437 8.093 0.275 1.351 C30 IQO 30 IQO C31 C31 C 0 1 Y N N 6.387 -1.772 7.646 7.148 -0.733 1.219 C31 IQO 31 IQO C32 C32 C 0 1 Y N N 6.678 -2.487 8.821 5.899 -0.443 0.659 C32 IQO 32 IQO C33 C33 C 0 1 Y N N 5.801 -3.028 4.438 9.857 1.485 1.755 C33 IQO 33 IQO N34 N34 N 0 1 Y N N 6.008 -4.185 5.089 8.949 2.331 1.195 N34 IQO 34 IQO N35 N35 N 0 1 Y N N 5.889 -1.926 5.195 9.361 0.287 1.847 N35 IQO 35 IQO C36 C36 C 0 1 Y N N 7.406 -1.727 12.367 2.773 -2.157 -0.168 C36 IQO 36 IQO C37 C37 C 0 1 Y N N 8.342 -0.614 12.366 3.129 -3.409 -0.668 C37 IQO 37 IQO C38 C38 C 0 1 Y N N 8.575 0.124 13.557 2.168 -4.389 -0.812 C38 IQO 38 IQO C39 C39 C 0 1 Y N N 7.892 -0.223 14.759 0.855 -4.131 -0.463 C39 IQO 39 IQO C40 C40 C 0 1 Y N N 6.958 -1.328 14.772 0.496 -2.891 0.033 C40 IQO 40 IQO C41 C41 C 0 1 Y N N 6.716 -2.074 13.584 1.448 -1.904 0.187 C41 IQO 41 IQO N42 N42 N 0 1 N N N 8.661 -8.536 15.481 -2.670 0.903 -1.958 N42 IQO 42 IQO H6 H6 H 0 1 N N N 11.799 -16.700 15.651 -9.533 -1.099 2.803 H6 IQO 43 IQO H7 H7 H 0 1 N N N 14.103 -15.890 16.300 -10.538 1.146 2.855 H7 IQO 44 IQO H8 H8 H 0 1 N N N 14.491 -13.430 16.638 -9.442 3.021 1.701 H8 IQO 45 IQO H13 H13 H 0 1 N N N 10.714 -10.933 16.263 -5.443 1.870 -0.496 H13 IQO 46 IQO H15 H15 H 0 1 N N N 7.686 -9.029 17.300 -3.888 0.557 -3.634 H15 IQO 47 IQO H15A H15A H 0 0 N N N 9.492 -9.029 17.371 -4.263 2.039 -2.722 H15A IQO 48 IQO H21 H21 H 0 1 N N N 9.492 -3.838 12.507 2.158 -1.161 -2.304 H21 IQO 49 IQO H22 H22 H 0 1 N N N 10.061 -5.158 14.484 -0.032 -0.624 -3.287 H22 IQO 50 IQO H28 H28 H 0 1 N N N 6.593 -5.651 7.496 6.393 2.926 0.046 H28 IQO 51 IQO HN2 HN2 H 0 1 N N N 9.145 -15.777 15.090 -7.235 -2.500 1.747 HN2 IQO 52 IQO H9 H9 H 0 1 N N N 12.576 -11.825 16.331 -7.336 2.664 0.481 H9 IQO 53 IQO H11 H11 H 0 1 N N N 10.737 -8.607 15.032 -3.026 2.561 -0.719 H11 IQO 54 IQO H11A H11A H 0 0 N N N 9.645 -8.472 13.598 -1.741 1.463 -0.160 H11A IQO 55 IQO H12 H12 H 0 1 N N N 10.817 -10.729 13.875 -3.793 1.236 1.225 H12 IQO 56 IQO H12A H12A H 0 0 N N N 9.018 -10.802 13.756 -3.434 -0.270 0.346 H12A IQO 57 IQO H14 H14 H 0 1 N N N 7.695 -11.102 16.033 -4.735 -0.820 -1.759 H14 IQO 58 IQO H14A H14A H 0 0 N N N 8.676 -11.311 17.531 -5.989 0.309 -2.329 H14A IQO 59 IQO H16 H16 H 0 1 N N N 9.597 -6.746 16.051 -1.741 2.587 -2.802 H16 IQO 60 IQO H16A H16A H 0 0 N N N 7.843 -6.881 16.480 -1.654 1.106 -3.786 H16A IQO 61 IQO H18 H18 H 0 1 N N N 6.314 -7.242 14.192 -0.242 2.923 -0.926 H18 IQO 62 IQO H19 H19 H 0 1 N N N 5.728 -5.902 12.187 1.940 2.395 0.079 H19 IQO 63 IQO H31 H31 H 0 1 N N N 6.323 -0.694 7.666 7.376 -1.736 1.548 H31 IQO 64 IQO H33 H33 H 0 1 N N N 5.580 -2.989 3.382 10.848 1.769 2.077 H33 IQO 65 IQO HN34 HN34 H 0 0 N N N 5.987 -5.109 4.707 9.077 3.276 1.018 HN34 IQO 66 IQO H37 H37 H 0 1 N N N 8.861 -0.348 11.457 4.154 -3.611 -0.942 H37 IQO 67 IQO H38 H38 H 0 1 N N N 9.271 0.950 13.552 2.442 -5.359 -1.200 H38 IQO 68 IQO H39 H39 H 0 1 N N N 8.072 0.340 15.663 0.107 -4.902 -0.578 H39 IQO 69 IQO H40 H40 H 0 1 N N N 6.443 -1.587 15.685 -0.531 -2.695 0.303 H40 IQO 70 IQO H41 H41 H 0 1 N N N 6.017 -2.898 13.595 1.168 -0.938 0.579 H41 IQO 71 # # 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 IQO C4 C3 DOUB Y N 1 IQO C4 N5 SING N N 2 IQO C4 C9 SING Y N 3 IQO C6 C7 DOUB Y N 4 IQO C6 C3 SING Y N 5 IQO C7 C8 SING Y N 6 IQO C8 C9 DOUB Y N 7 IQO C13 N5 SING N N 8 IQO C13 C12 SING N N 9 IQO C13 C14 SING N N 10 IQO C15 C14 SING N N 11 IQO C15 N42 SING N N 12 IQO C17 C22 DOUB Y N 13 IQO C17 C16 SING N N 14 IQO C17 C18 SING Y N 15 IQO C20 C21 DOUB Y N 16 IQO C20 C19 SING Y N 17 IQO C20 C25 SING Y N 18 IQO C21 C22 SING Y N 19 IQO C24 N23 DOUB Y N 20 IQO C24 C25 SING Y N 21 IQO C24 C36 SING Y N 22 IQO C28 C27 DOUB Y N 23 IQO C28 C29 SING Y N 24 IQO C1 N2 SING N N 25 IQO C1 N5 SING N N 26 IQO C1 O10 DOUB N N 27 IQO N2 C3 SING N N 28 IQO C11 C12 SING N N 29 IQO C11 N42 SING N N 30 IQO C16 N42 SING N N 31 IQO C18 C19 DOUB Y N 32 IQO N23 C32 SING Y N 33 IQO C25 N26 DOUB Y N 34 IQO N26 C27 SING Y N 35 IQO C27 C32 SING Y N 36 IQO C29 C30 DOUB Y N 37 IQO C29 N34 SING Y N 38 IQO C30 C31 SING Y N 39 IQO C30 N35 SING Y N 40 IQO C31 C32 DOUB Y N 41 IQO C33 N34 SING Y N 42 IQO C33 N35 DOUB Y N 43 IQO C36 C37 DOUB Y N 44 IQO C36 C41 SING Y N 45 IQO C37 C38 SING Y N 46 IQO C38 C39 DOUB Y N 47 IQO C39 C40 SING Y N 48 IQO C40 C41 DOUB Y N 49 IQO C6 H6 SING N N 50 IQO C7 H7 SING N N 51 IQO C8 H8 SING N N 52 IQO C13 H13 SING N N 53 IQO C15 H15 SING N N 54 IQO C15 H15A SING N N 55 IQO C21 H21 SING N N 56 IQO C22 H22 SING N N 57 IQO C28 H28 SING N N 58 IQO N2 HN2 SING N N 59 IQO C9 H9 SING N N 60 IQO C11 H11 SING N N 61 IQO C11 H11A SING N N 62 IQO C12 H12 SING N N 63 IQO C12 H12A SING N N 64 IQO C14 H14 SING N N 65 IQO C14 H14A SING N N 66 IQO C16 H16 SING N N 67 IQO C16 H16A SING N N 68 IQO C18 H18 SING N N 69 IQO C19 H19 SING N N 70 IQO C31 H31 SING N N 71 IQO C33 H33 SING N N 72 IQO N34 HN34 SING N N 73 IQO C37 H37 SING N N 74 IQO C38 H38 SING N N 75 IQO C39 H39 SING N N 76 IQO C40 H40 SING N N 77 IQO C41 H41 SING N N 78 # # 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 IQO SMILES ACDLabs 12.01 "O=C2Nc1ccccc1N2C8CCN(Cc7ccc(c4nc6c(nc4c3ccccc3)cc5ncnc5c6)cc7)CC8" IQO SMILES_CANONICAL CACTVS 3.370 "O=C1Nc2ccccc2N1C3CCN(CC3)Cc4ccc(cc4)c5nc6cc7[nH]cnc7cc6nc5c8ccccc8" IQO SMILES CACTVS 3.370 "O=C1Nc2ccccc2N1C3CCN(CC3)Cc4ccc(cc4)c5nc6cc7[nH]cnc7cc6nc5c8ccccc8" IQO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2c(nc3cc4c(cc3n2)nc[nH]4)c5ccc(cc5)CN6CCC(CC6)N7c8ccccc8NC7=O" IQO SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2c(nc3cc4c(cc3n2)nc[nH]4)c5ccc(cc5)CN6CCC(CC6)N7c8ccccc8NC7=O" IQO InChI InChI 1.03 "InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)" IQO InChIKey InChI 1.03 BIWGYFZAEWGBAL-UHFFFAOYSA-N # # 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 IQO "SYSTEMATIC NAME" ACDLabs 12.01 "1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" IQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[1-[[4-(7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IQO "Create component" 2010-08-05 RCSB IQO "Modify aromatic_flag" 2011-06-04 RCSB IQO "Modify descriptor" 2011-06-04 RCSB IQO "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IQO _pdbx_chem_comp_synonyms.name "1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benzyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##