data_G9H # _chem_comp.id G9H _chem_comp.name "2-[(dimethylamino)methyl]-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 "C13 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-Dimethylaminomethyl-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 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 244.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9H _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 3KI3 _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 G9H N11 N11 N 0 1 N N N -0.847 6.915 -7.425 3.605 0.113 0.315 N11 G9H 1 G9H N12 N12 N 0 1 Y N N -1.373 4.855 -9.971 0.947 1.855 -0.376 N12 G9H 2 G9H N13 N13 N 0 1 Y N N 0.465 5.937 -10.467 0.395 -0.254 -0.338 N13 G9H 3 G9H N14 N14 N 0 1 N N N 3.249 5.913 -11.894 -1.864 -2.371 0.058 N14 G9H 4 G9H CAA CAA C 0 1 N N N -1.538 5.754 -6.824 3.140 -1.053 1.079 CAA G9H 5 G9H CAB CAB C 0 1 N N N -1.242 8.121 -6.678 5.036 0.002 0.005 CAB G9H 6 G9H OAC OAC O 0 1 N N N 3.100 4.581 -13.635 -3.724 -1.395 -0.572 OAC G9H 7 G9H CAD CAD C 0 1 Y N N 0.006 2.261 -12.197 -2.617 2.421 0.547 CAD G9H 8 G9H CAE CAE C 0 1 Y N N 1.171 2.947 -12.530 -3.021 1.105 0.428 CAE G9H 9 G9H CAF CAF C 0 1 Y N N -0.933 2.819 -11.339 -1.313 2.786 0.286 CAF G9H 10 G9H CAG CAG C 0 1 N N N 2.872 6.361 -10.532 -0.530 -2.327 0.608 CAG G9H 11 G9H CAH CAH C 0 1 N N N 1.486 7.007 -10.465 0.479 -1.695 -0.318 CAH G9H 12 G9H CAI CAI C 0 1 N N N -1.125 7.124 -8.861 2.813 0.291 -0.909 CAI G9H 13 G9H CAL CAL C 0 1 N N N 2.674 4.889 -12.509 -2.588 -1.256 -0.162 CAL G9H 14 G9H CAM CAM C 0 1 Y N N 1.427 4.205 -11.994 -2.109 0.113 0.055 CAM G9H 15 G9H CAN CAN C 0 1 Y N N -0.666 5.969 -9.750 1.395 0.645 -0.543 CAN G9H 16 G9H CAO CAO C 0 1 Y N N -0.674 4.076 -10.802 -0.374 1.811 -0.060 CAO G9H 17 G9H CAP CAP C 0 1 Y N N 0.485 4.770 -11.136 -0.768 0.466 -0.134 CAP G9H 18 G9H HN14 HN14 H 0 0 N N N 3.974 6.408 -12.373 -2.253 -3.232 -0.160 HN14 G9H 19 G9H HAA HAA H 0 1 N N N -1.272 5.679 -5.759 3.696 -1.120 2.013 HAA G9H 20 G9H HAAA HAAA H 0 0 N N N -2.626 5.884 -6.921 2.077 -0.945 1.295 HAAA G9H 21 G9H HAAB HAAB H 0 0 N N N -1.231 4.835 -7.344 3.302 -1.958 0.493 HAAB G9H 22 G9H HAB HAB H 0 1 N N N -1.038 7.973 -5.607 5.201 -0.856 -0.646 HAB G9H 23 G9H HABA HABA H 0 0 N N N -0.667 8.984 -7.045 5.370 0.910 -0.499 HABA G9H 24 G9H HABB HABB H 0 0 N N N -2.316 8.307 -6.824 5.600 -0.129 0.929 HABB G9H 25 G9H HAD HAD H 0 1 N N N -0.170 1.280 -12.612 -3.331 3.173 0.847 HAD G9H 26 G9H HAE HAE H 0 1 N N N 1.881 2.499 -13.209 -4.049 0.841 0.626 HAE G9H 27 G9H HAF HAF H 0 1 N N N -1.842 2.290 -11.095 -1.018 3.823 0.349 HAF G9H 28 G9H HAG HAG H 0 1 N N N 2.873 5.483 -9.869 -0.554 -1.759 1.538 HAG G9H 29 G9H HAGA HAGA H 0 0 N N N 3.612 7.103 -10.198 -0.211 -3.345 0.831 HAGA G9H 30 G9H HAH HAH H 0 1 N N N 1.339 7.663 -11.336 0.314 -2.070 -1.328 HAH G9H 31 G9H HAHA HAHA H 0 0 N N N 1.398 7.603 -9.545 1.480 -1.984 0.003 HAHA G9H 32 G9H HAI HAI H 0 1 N N N -2.212 7.239 -8.985 3.244 1.093 -1.508 HAI G9H 33 G9H HAIA HAIA H 0 0 N N N -0.596 8.033 -9.182 2.819 -0.635 -1.484 HAIA G9H 34 # # 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 G9H CAI N11 SING N N 1 G9H N11 CAA SING N N 2 G9H N11 CAB SING N N 3 G9H CAO N12 SING Y N 4 G9H N12 CAN DOUB Y N 5 G9H CAP N13 SING Y N 6 G9H N13 CAH SING N N 7 G9H N13 CAN SING Y N 8 G9H CAL N14 SING N N 9 G9H N14 CAG SING N N 10 G9H N14 HN14 SING N N 11 G9H CAA HAA SING N N 12 G9H CAA HAAA SING N N 13 G9H CAA HAAB SING N N 14 G9H CAB HAB SING N N 15 G9H CAB HABA SING N N 16 G9H CAB HABB SING N N 17 G9H OAC CAL DOUB N N 18 G9H CAE CAD DOUB Y N 19 G9H CAD CAF SING Y N 20 G9H CAD HAD SING N N 21 G9H CAE CAM SING Y N 22 G9H CAE HAE SING N N 23 G9H CAF CAO DOUB Y N 24 G9H CAF HAF SING N N 25 G9H CAG CAH SING N N 26 G9H CAG HAG SING N N 27 G9H CAG HAGA SING N N 28 G9H CAH HAH SING N N 29 G9H CAH HAHA SING N N 30 G9H CAN CAI SING N N 31 G9H CAI HAI SING N N 32 G9H CAI HAIA SING N N 33 G9H CAL CAM SING N N 34 G9H CAM CAP DOUB Y N 35 G9H CAP CAO SING Y N 36 # # 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 G9H SMILES_CANONICAL CACTVS 3.352 "CN(C)Cc1nc2cccc3C(=O)NCCn1c23" G9H SMILES CACTVS 3.352 "CN(C)Cc1nc2cccc3C(=O)NCCn1c23" G9H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)Cc1nc2cccc3c2n1CCNC3=O" G9H SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)Cc1nc2cccc3c2n1CCNC3=O" G9H InChI InChI 1.03 "InChI=1S/C13H16N4O/c1-16(2)8-11-15-10-5-3-4-9-12(10)17(11)7-6-14-13(9)18/h3-5H,6-8H2,1-2H3,(H,14,18)" G9H InChIKey InChI 1.03 QRQMULXVGGGLGB-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 G9H "Create component" 2009-11-03 RCSB G9H "Modify aromatic_flag" 2011-06-04 RCSB G9H "Modify descriptor" 2011-06-04 RCSB G9H "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id G9H _pdbx_chem_comp_synonyms.name "1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##