data_G9I # _chem_comp.id G9I _chem_comp.name "2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-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 "C23 H26 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-03 _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 374.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9I _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 3KI7 _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 G9I N11 N11 N 0 1 N N N -5.570 3.095 -4.844 6.625 -0.173 -0.076 N11 G9I 1 G9I N12 N12 N 0 1 Y N N -1.439 4.949 -9.865 -2.718 -2.003 0.116 N12 G9I 2 G9I N13 N13 N 0 1 Y N N 0.380 6.024 -10.382 -2.921 0.161 0.282 N13 G9I 3 G9I N14 N14 N 0 1 N N N 3.183 6.003 -11.738 -4.797 2.648 0.072 N14 G9I 4 G9I OAA OAA O 0 1 N N N 3.056 4.636 -13.483 -6.804 1.935 0.594 OAA G9I 5 G9I CAB CAB C 0 1 Y N N -0.005 2.295 -12.046 -6.306 -1.890 -0.878 CAB G9I 6 G9I CAC CAC C 0 1 Y N N 1.157 2.995 -12.365 -6.494 -0.543 -0.637 CAC G9I 7 G9I CAD CAD C 0 1 Y N N -2.298 5.764 -6.617 2.442 -1.724 0.055 CAD G9I 8 G9I CAE CAE C 0 1 Y N N -4.488 6.670 -7.087 2.255 0.655 0.246 CAE G9I 9 G9I CAF CAF C 0 1 Y N N -2.847 5.005 -5.568 3.771 -1.650 0.427 CAF G9I 10 G9I CAG CAG C 0 1 Y N N -5.027 5.919 -6.047 3.581 0.729 0.630 CAG G9I 11 G9I CAH CAH C 0 1 Y N N -0.964 2.870 -11.207 -5.084 -2.486 -0.645 CAH G9I 12 G9I CAI CAI C 0 1 N N N -6.458 0.919 -4.507 8.838 0.634 -0.663 CAI G9I 13 G9I CAJ CAJ C 0 1 N N N -5.115 0.724 -5.200 7.759 1.359 -1.499 CAJ G9I 14 G9I CAK CAK C 0 1 N N N 2.783 6.467 -10.389 -3.476 2.436 -0.469 CAK G9I 15 G9I CAL CAL C 0 1 N N N -2.643 7.459 -8.549 0.235 -0.653 -0.440 CAL G9I 16 G9I CAM CAM C 0 1 N N N -1.145 7.314 -8.825 -0.635 -0.822 0.807 CAM G9I 17 G9I CAN CAN C 0 1 N N N -6.339 2.303 -3.861 8.059 -0.328 0.253 CAN G9I 18 G9I CAO CAO C 0 1 N N N -4.637 2.148 -5.496 6.483 1.195 -0.635 CAO G9I 19 G9I CAP CAP C 0 1 N N N 1.393 7.093 -10.386 -2.604 1.564 0.401 CAP G9I 20 G9I CAQ CAQ C 0 1 N N N -4.865 4.247 -4.189 5.790 -0.342 1.121 CAQ G9I 21 G9I CAT CAT C 0 1 N N N 2.631 4.961 -12.351 -5.697 1.650 0.180 CAT G9I 22 G9I CAU CAU C 0 1 Y N N -3.130 6.604 -7.373 1.684 -0.572 -0.035 CAU G9I 23 G9I CAV CAV C 0 1 Y N N -4.210 5.086 -5.297 4.341 -0.423 0.714 CAV G9I 24 G9I CAW CAW C 0 1 Y N N 1.378 4.263 -11.835 -5.442 0.248 -0.163 CAW G9I 25 G9I CAX CAX C 0 1 Y N N -0.753 6.101 -9.680 -2.084 -0.904 0.402 CAX G9I 26 G9I CAY CAY C 0 1 Y N N -0.738 4.144 -10.680 -4.007 -1.714 -0.201 CAY G9I 27 G9I CAZ CAZ C 0 1 Y N N 0.422 4.829 -10.996 -4.180 -0.336 0.000 CAZ G9I 28 G9I HN14 HN14 H 0 0 N N N 3.908 6.501 -12.213 -5.046 3.537 0.368 HN14 G9I 29 G9I HAB HAB H 0 1 N N N -0.165 1.306 -12.448 -7.126 -2.484 -1.254 HAB G9I 30 G9I HAC HAC H 0 1 N N N 1.888 2.552 -13.025 -7.461 -0.097 -0.815 HAC G9I 31 G9I HAD HAD H 0 1 N N N -1.243 5.701 -6.839 1.997 -2.682 -0.170 HAD G9I 32 G9I HAE HAE H 0 1 N N N -5.130 7.309 -7.676 1.661 1.555 0.180 HAE G9I 33 G9I HAF HAF H 0 1 N N N -2.214 4.362 -4.975 4.365 -2.549 0.493 HAF G9I 34 G9I HAG HAG H 0 1 N N N -6.082 5.985 -5.824 4.024 1.686 0.863 HAG G9I 35 G9I HAH HAH H 0 1 N N N -1.871 2.334 -10.968 -4.960 -3.546 -0.806 HAH G9I 36 G9I HAI HAI H 0 1 N N N -7.290 0.882 -5.226 9.510 0.076 -1.314 HAI G9I 37 G9I HAIA HAIA H 0 0 N N N -6.638 0.138 -3.753 9.401 1.352 -0.065 HAIA G9I 38 G9I HAJ HAJ H 0 1 N N N -4.404 0.191 -4.551 8.009 2.413 -1.622 HAJ G9I 39 G9I HAJA HAJA H 0 0 N N N -5.224 0.139 -6.125 7.636 0.878 -2.469 HAJA G9I 40 G9I HAK HAK H 0 1 N N N 2.780 5.604 -9.708 -3.570 1.969 -1.449 HAK G9I 41 G9I HAKA HAKA H 0 0 N N N 3.508 7.221 -10.048 -2.990 3.404 -0.591 HAKA G9I 42 G9I HAL HAL H 0 1 N N N -2.849 8.514 -8.315 0.090 -1.507 -1.102 HAL G9I 43 G9I HALA HALA H 0 0 N N N -3.190 7.147 -9.451 -0.049 0.262 -0.959 HALA G9I 44 G9I HAM HAM H 0 1 N N N -0.816 8.218 -9.359 -0.351 -1.738 1.327 HAM G9I 45 G9I HAMA HAMA H 0 0 N N N -0.636 7.216 -7.855 -0.491 0.031 1.470 HAMA G9I 46 G9I HAN HAN H 0 1 N N N -5.816 2.249 -2.895 8.231 -0.068 1.297 HAN G9I 47 G9I HANA HANA H 0 0 N N N -7.330 2.745 -3.679 8.374 -1.355 0.066 HANA G9I 48 G9I HAO HAO H 0 1 N N N -4.627 2.321 -6.582 5.588 1.267 -1.253 HAO G9I 49 G9I HAOA HAOA H 0 0 N N N -3.621 2.291 -5.100 6.462 1.937 0.163 HAOA G9I 50 G9I HAP HAP H 0 1 N N N 1.268 7.716 -11.284 -2.731 1.867 1.441 HAP G9I 51 G9I HAPA HAPA H 0 0 N N N 1.272 7.718 -9.489 -1.562 1.715 0.118 HAPA G9I 52 G9I HAQ HAQ H 0 1 N N N -5.585 4.860 -3.628 6.075 -1.259 1.636 HAQ G9I 53 G9I HAQA HAQA H 0 0 N N N -4.098 3.874 -3.495 5.933 0.509 1.787 HAQA G9I 54 # # 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 G9I CAO N11 SING N N 1 G9I N11 CAQ SING N N 2 G9I N11 CAN SING N N 3 G9I CAY N12 SING Y N 4 G9I N12 CAX DOUB Y N 5 G9I CAZ N13 SING Y N 6 G9I CAP N13 SING N N 7 G9I N13 CAX SING Y N 8 G9I CAT N14 SING N N 9 G9I N14 CAK SING N N 10 G9I N14 HN14 SING N N 11 G9I OAA CAT DOUB N N 12 G9I CAC CAB DOUB Y N 13 G9I CAB CAH SING Y N 14 G9I CAB HAB SING N N 15 G9I CAC CAW SING Y N 16 G9I CAC HAC SING N N 17 G9I CAU CAD DOUB Y N 18 G9I CAD CAF SING Y N 19 G9I CAD HAD SING N N 20 G9I CAU CAE SING Y N 21 G9I CAE CAG DOUB Y N 22 G9I CAE HAE SING N N 23 G9I CAF CAV DOUB Y N 24 G9I CAF HAF SING N N 25 G9I CAG CAV SING Y N 26 G9I CAG HAG SING N N 27 G9I CAH CAY DOUB Y N 28 G9I CAH HAH SING N N 29 G9I CAJ CAI SING N N 30 G9I CAI CAN SING N N 31 G9I CAI HAI SING N N 32 G9I CAI HAIA SING N N 33 G9I CAO CAJ SING N N 34 G9I CAJ HAJ SING N N 35 G9I CAJ HAJA SING N N 36 G9I CAK CAP SING N N 37 G9I CAK HAK SING N N 38 G9I CAK HAKA SING N N 39 G9I CAM CAL SING N N 40 G9I CAL CAU SING N N 41 G9I CAL HAL SING N N 42 G9I CAL HALA SING N N 43 G9I CAX CAM SING N N 44 G9I CAM HAM SING N N 45 G9I CAM HAMA SING N N 46 G9I CAN HAN SING N N 47 G9I CAN HANA SING N N 48 G9I CAO HAO SING N N 49 G9I CAO HAOA SING N N 50 G9I CAP HAP SING N N 51 G9I CAP HAPA SING N N 52 G9I CAV CAQ SING N N 53 G9I CAQ HAQ SING N N 54 G9I CAQ HAQA SING N N 55 G9I CAT CAW SING N N 56 G9I CAW CAZ DOUB Y N 57 G9I CAZ CAY SING Y N 58 # # 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 G9I SMILES_CANONICAL CACTVS 3.352 "O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc5cccc1c25" G9I SMILES CACTVS 3.352 "O=C1NCCn2c(CCc3ccc(CN4CCCC4)cc3)nc5cccc1c25" G9I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c3c(c1)nc(n3CCNC2=O)CCc4ccc(cc4)CN5CCCC5" G9I SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c3c(c1)nc(n3CCNC2=O)CCc4ccc(cc4)CN5CCCC5" G9I InChI InChI 1.03 "InChI=1S/C23H26N4O/c28-23-19-4-3-5-20-22(19)27(15-12-24-23)21(25-20)11-10-17-6-8-18(9-7-17)16-26-13-1-2-14-26/h3-9H,1-2,10-16H2,(H,24,28)" G9I InChIKey InChI 1.03 FBCLRDYKHNGUET-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 G9I "Create component" 2009-11-03 RCSB G9I "Modify aromatic_flag" 2011-06-04 RCSB G9I "Modify descriptor" 2011-06-04 RCSB G9I "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G9I _pdbx_chem_comp_synonyms.name "1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##