data_G9F # _chem_comp.id G9F _chem_comp.name "2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 364.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9F _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 3KI1 _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 G9F N11 N11 N 0 1 N N N 17.589 56.623 -0.336 8.238 -0.670 -0.301 N11 G9F 1 G9F N12 N12 N 0 1 Y N N 16.376 60.696 7.611 -2.602 2.015 -0.161 N12 G9F 2 G9F N13 N13 N 0 1 Y N N 18.195 59.517 7.685 -2.522 -0.156 0.119 N13 G9F 3 G9F N14 N14 N 0 1 N N N 21.178 59.307 8.667 -4.120 -2.827 0.395 N14 G9F 4 G9F CAA CAA C 0 1 N N N 17.038 56.962 -1.665 8.647 -0.284 1.056 CAA G9F 5 G9F CAB CAB C 0 1 N N N 18.965 56.113 -0.509 9.008 -1.830 -0.772 CAB G9F 6 G9F OAC OAC O 0 1 N N N 21.402 60.467 10.570 -5.951 -2.546 -0.779 OAC G9F 7 G9F CAD CAD C 0 1 Y N N 18.139 63.000 9.850 -6.290 1.512 -0.140 CAD G9F 8 G9F CAE CAE C 0 1 Y N N 19.340 62.228 9.933 -6.262 0.131 -0.099 CAE G9F 9 G9F CAF CAF C 0 1 Y N N 14.880 58.439 4.276 1.689 2.364 0.277 CAF G9F 10 G9F CAG CAG C 0 1 Y N N 15.864 56.481 5.379 1.823 0.006 -0.194 CAG G9F 11 G9F CAH CAH C 0 1 Y N N 15.523 59.245 5.230 0.313 2.294 0.257 CAH G9F 12 G9F CAI CAI C 0 1 Y N N 16.494 57.311 6.329 0.448 -0.072 -0.216 CAI G9F 13 G9F CAJ CAJ C 0 1 Y N N 17.062 62.564 9.074 -5.120 2.241 -0.185 CAJ G9F 14 G9F CAK CAK C 0 1 N N N 16.498 56.030 1.849 6.026 0.361 -0.105 CAK G9F 15 G9F CAL CAL C 0 1 N N N 20.586 59.030 7.348 -3.031 -2.310 1.188 CAL G9F 16 G9F CAM CAM C 0 1 N N N 15.037 56.479 2.119 4.523 0.083 -0.167 CAM G9F 17 G9F CAN CAN C 0 1 N N N 16.716 55.641 0.365 6.795 -0.937 -0.361 CAN G9F 18 G9F CAO CAO C 0 1 N N N 19.181 58.452 7.403 -2.046 -1.490 0.391 CAO G9F 19 G9F OAR OAR O 0 1 N N N 14.477 56.194 3.471 3.804 1.295 0.073 OAR G9F 20 G9F CAS CAS C 0 1 N N N 20.783 60.268 9.492 -5.044 -2.019 -0.163 CAS G9F 21 G9F CAT CAT C 0 1 Y N N 15.062 57.046 4.378 2.448 1.222 0.052 CAT G9F 22 G9F CAU CAU C 0 1 Y N N 16.318 58.694 6.248 -0.318 1.073 0.010 CAU G9F 23 G9F CAV CAV C 0 1 Y N N 19.479 61.040 9.238 -5.044 -0.555 -0.085 CAV G9F 24 G9F CAW CAW C 0 1 Y N N 16.933 59.584 7.146 -1.794 0.994 -0.012 CAW G9F 25 G9F CAX CAX C 0 1 Y N N 17.236 61.365 8.410 -3.887 1.582 -0.148 CAX G9F 26 G9F CAY CAY C 0 1 Y N N 18.396 60.607 8.455 -3.854 0.183 -0.036 CAY G9F 27 G9F HN14 HN14 H 0 0 N N N 21.936 58.726 8.964 -4.190 -3.785 0.259 HN14 G9F 28 G9F HAA HAA H 0 1 N N N 16.013 57.343 -1.551 8.412 -1.091 1.750 HAA G9F 29 G9F HAAA HAAA H 0 0 N N N 17.666 57.733 -2.136 9.720 -0.092 1.072 HAAA G9F 30 G9F HAAB HAAB H 0 0 N N N 17.026 56.062 -2.297 8.112 0.618 1.353 HAAB G9F 31 G9F HAB HAB H 0 1 N N N 19.388 55.856 0.474 8.736 -2.051 -1.804 HAB G9F 32 G9F HABA HABA H 0 0 N N N 18.946 55.216 -1.145 10.073 -1.605 -0.718 HABA G9F 33 G9F HABB HABB H 0 0 N N N 19.586 56.887 -0.984 8.786 -2.693 -0.145 HABB G9F 34 G9F HAD HAD H 0 1 N N N 18.064 63.930 10.393 -7.239 2.026 -0.136 HAD G9F 35 G9F HAE HAE H 0 1 N N N 20.154 62.579 10.550 -7.189 -0.422 -0.077 HAE G9F 36 G9F HAF HAF H 0 1 N N N 14.271 58.870 3.496 2.179 3.308 0.464 HAF G9F 37 G9F HAG HAG H 0 1 N N N 15.999 55.410 5.423 2.417 -0.880 -0.368 HAG G9F 38 G9F HAH HAH H 0 1 N N N 15.403 60.317 5.179 -0.276 3.182 0.432 HAH G9F 39 G9F HAI HAI H 0 1 N N N 17.105 56.882 7.110 -0.037 -1.018 -0.408 HAI G9F 40 G9F HAJ HAJ H 0 1 N N N 16.146 63.132 8.998 -5.157 3.318 -0.250 HAJ G9F 41 G9F HAK HAK H 0 1 N N N 16.720 55.156 2.479 6.291 1.096 -0.864 HAK G9F 42 G9F HAKA HAKA H 0 0 N N N 17.174 56.861 2.099 6.284 0.747 0.881 HAKA G9F 43 G9F HAL HAL H 0 1 N N N 20.540 59.978 6.792 -3.441 -1.688 1.982 HAL G9F 44 G9F HALA HALA H 0 0 N N N 21.231 58.302 6.834 -2.501 -3.148 1.642 HALA G9F 45 G9F HAM HAM H 0 1 N N N 15.005 57.570 1.981 4.265 -0.304 -1.153 HAM G9F 46 G9F HAMA HAMA H 0 0 N N N 14.400 55.956 1.390 4.257 -0.653 0.593 HAMA G9F 47 G9F HAN HAN H 0 1 N N N 15.739 55.611 -0.140 6.537 -1.324 -1.347 HAN G9F 48 G9F HANA HANA H 0 0 N N N 17.194 54.651 0.325 6.530 -1.673 0.399 HANA G9F 49 G9F HAO HAO H 0 1 N N N 19.133 57.696 8.200 -1.852 -1.995 -0.555 HAO G9F 50 G9F HAOA HAOA H 0 0 N N N 18.944 57.988 6.434 -1.112 -1.423 0.949 HAOA G9F 51 # # 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 G9F CAA N11 SING N N 1 G9F CAB N11 SING N N 2 G9F N11 CAN SING N N 3 G9F CAW N12 DOUB Y N 4 G9F N12 CAX SING Y N 5 G9F CAW N13 SING Y N 6 G9F CAO N13 SING N N 7 G9F N13 CAY SING Y N 8 G9F CAL N14 SING N N 9 G9F N14 CAS SING N N 10 G9F N14 HN14 SING N N 11 G9F CAA HAA SING N N 12 G9F CAA HAAA SING N N 13 G9F CAA HAAB SING N N 14 G9F CAB HAB SING N N 15 G9F CAB HABA SING N N 16 G9F CAB HABB SING N N 17 G9F CAS OAC DOUB N N 18 G9F CAJ CAD DOUB Y N 19 G9F CAD CAE SING Y N 20 G9F CAD HAD SING N N 21 G9F CAV CAE DOUB Y N 22 G9F CAE HAE SING N N 23 G9F CAF CAT DOUB Y N 24 G9F CAF CAH SING Y N 25 G9F CAF HAF SING N N 26 G9F CAT CAG SING Y N 27 G9F CAG CAI DOUB Y N 28 G9F CAG HAG SING N N 29 G9F CAH CAU DOUB Y N 30 G9F CAH HAH SING N N 31 G9F CAU CAI SING Y N 32 G9F CAI HAI SING N N 33 G9F CAX CAJ SING Y N 34 G9F CAJ HAJ SING N N 35 G9F CAN CAK SING N N 36 G9F CAK CAM SING N N 37 G9F CAK HAK SING N N 38 G9F CAK HAKA SING N N 39 G9F CAL CAO SING N N 40 G9F CAL HAL SING N N 41 G9F CAL HALA SING N N 42 G9F CAM OAR SING N N 43 G9F CAM HAM SING N N 44 G9F CAM HAMA SING N N 45 G9F CAN HAN SING N N 46 G9F CAN HANA SING N N 47 G9F CAO HAO SING N N 48 G9F CAO HAOA SING N N 49 G9F OAR CAT SING N N 50 G9F CAV CAS SING N N 51 G9F CAU CAW SING Y N 52 G9F CAY CAV SING Y N 53 G9F CAX CAY DOUB Y N 54 # # 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 G9F SMILES_CANONICAL CACTVS 3.352 "CN(C)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34" G9F SMILES CACTVS 3.352 "CN(C)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34" G9F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)CCCOc1ccc(cc1)c2nc3cccc4c3n2CCNC4=O" G9F SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)CCCOc1ccc(cc1)c2nc3cccc4c3n2CCNC4=O" G9F InChI InChI 1.03 "InChI=1S/C21H24N4O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26/h3,5-10H,4,11-14H2,1-2H3,(H,22,26)" G9F InChIKey InChI 1.03 MTJCJUPJHXRBGL-UHFFFAOYSA-N # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G9F "Create component" 2009-11-03 RCSB G9F "Modify aromatic_flag" 2011-06-04 RCSB G9F "Modify descriptor" 2011-06-04 RCSB G9F "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G9F _pdbx_chem_comp_synonyms.name "1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##