data_G9D # _chem_comp.id G9D _chem_comp.name "3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 284.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9D _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 3KI0 _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 G9D N11 N11 N 0 1 N N N 19.170 56.623 5.279 2.812 0.468 0.280 N11 G9D 1 G9D N12 N12 N 0 1 N N N 20.535 57.590 8.108 0.587 -0.855 0.237 N12 G9D 2 G9D N13 N13 N 0 1 N N N 21.186 58.352 8.892 -0.277 -1.945 0.256 N13 G9D 3 G9D N14 N14 N 0 1 Y N N 16.430 59.801 7.905 -2.506 2.654 -0.165 N14 G9D 4 G9D OAA OAA O 0 1 N N N 21.784 59.948 10.259 -2.105 -3.149 0.227 OAA G9D 5 G9D CAB CAB C 0 1 Y N N 18.318 62.239 10.028 -4.867 -0.266 -0.118 CAB G9D 6 G9D CAC CAC C 0 1 Y N N 17.209 61.723 9.337 -4.529 1.071 -0.184 CAC G9D 7 G9D CAD CAD C 0 1 Y N N 19.514 61.480 10.069 -3.906 -1.263 0.001 CAD G9D 8 G9D CAE CAE C 0 1 Y N N 17.038 58.688 7.453 -1.153 2.434 -0.072 CAE G9D 9 G9D CAF CAF C 0 1 N N N 18.881 57.995 3.208 5.219 0.377 0.715 CAF G9D 10 G9D CAG CAG C 0 1 N N N 19.192 55.579 3.009 4.225 -1.260 -0.724 CAG G9D 11 G9D CAH CAH C 0 1 N N N 18.549 57.847 4.691 4.003 1.291 0.535 CAH G9D 12 G9D CAI CAI C 0 1 N N N 18.749 55.421 4.483 3.000 -0.363 -0.918 CAI G9D 13 G9D CAJ CAJ C 0 1 N N N 18.837 56.414 6.723 1.611 1.304 0.158 CAJ G9D 14 G9D OAN OAN O 0 1 N N N 18.514 56.760 2.507 5.367 -0.444 -0.446 OAN G9D 15 G9D CAO CAO C 0 1 N N N 19.273 57.614 7.630 0.386 0.426 0.144 CAO G9D 16 G9D CAP CAP C 0 1 N N N 20.922 59.509 9.502 -1.624 -2.034 0.183 CAP G9D 17 G9D CAQ CAQ C 0 1 Y N N 17.324 60.513 8.643 -3.192 1.459 -0.130 CAQ G9D 18 G9D CAR CAR C 0 1 Y N N 18.316 58.631 7.897 -0.915 1.109 0.025 CAR G9D 19 G9D CAS CAS C 0 1 Y N N 19.609 60.271 9.365 -2.569 -0.903 0.057 CAS G9D 20 G9D CAT CAT C 0 1 Y N N 18.504 59.794 8.665 -2.231 0.456 -0.010 CAT G9D 21 G9D HN13 HN13 H 0 0 N N N 22.101 58.006 9.097 0.170 -2.802 0.337 HN13 G9D 22 G9D HAB HAB H 0 1 N N N 18.260 63.199 10.520 -5.909 -0.546 -0.161 HAB G9D 23 G9D HAC HAC H 0 1 N N N 16.271 62.258 9.341 -5.303 1.818 -0.276 HAC G9D 24 G9D HAD HAD H 0 1 N N N 20.356 61.834 10.645 -4.196 -2.302 0.050 HAD G9D 25 G9D HAE HAE H 0 1 N N N 16.571 57.944 6.824 -0.396 3.204 -0.078 HAE G9D 26 G9D HAF HAF H 0 1 N N N 19.959 58.180 3.088 6.114 0.985 0.847 HAF G9D 27 G9D HAFA HAFA H 0 0 N N N 18.316 58.840 2.786 5.074 -0.253 1.592 HAFA G9D 28 G9D HAG HAG H 0 1 N N N 18.909 54.692 2.423 4.051 -1.939 0.111 HAG G9D 29 G9D HAGA HAGA H 0 0 N N N 20.283 55.703 2.944 4.402 -1.837 -1.632 HAGA G9D 30 G9D HAH HAH H 0 1 N N N 17.457 57.777 4.803 4.172 1.959 -0.309 HAH G9D 31 G9D HAHA HAHA H 0 0 N N N 18.930 58.728 5.227 3.853 1.878 1.441 HAHA G9D 32 G9D HAI HAI H 0 1 N N N 19.218 54.521 4.909 2.116 -0.983 -1.073 HAI G9D 33 G9D HAIA HAIA H 0 0 N N N 17.654 55.323 4.525 3.152 0.279 -1.786 HAIA G9D 34 G9D HAJ HAJ H 0 1 N N N 17.748 56.291 6.812 1.557 1.989 1.004 HAJ G9D 35 G9D HAJA HAJA H 0 0 N N N 19.358 55.510 7.071 1.659 1.876 -0.769 HAJA G9D 36 G9D HN14 HN14 H 0 0 N N N 15.481 60.061 7.728 -2.921 3.527 -0.244 HN14 G9D 37 # 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 G9D CAI N11 SING N N 1 G9D CAH N11 SING N N 2 G9D N11 CAJ SING N N 3 G9D CAO N12 DOUB N N 4 G9D N12 N13 SING N N 5 G9D N13 CAP SING N N 6 G9D N13 HN13 SING N N 7 G9D CAE N14 SING Y N 8 G9D N14 CAQ SING Y N 9 G9D CAP OAA DOUB N N 10 G9D CAC CAB DOUB Y N 11 G9D CAB CAD SING Y N 12 G9D CAB HAB SING N N 13 G9D CAQ CAC SING Y N 14 G9D CAC HAC SING N N 15 G9D CAS CAD DOUB Y N 16 G9D CAD HAD SING N N 17 G9D CAE CAR DOUB Y N 18 G9D CAE HAE SING N N 19 G9D OAN CAF SING N N 20 G9D CAF CAH SING N N 21 G9D CAF HAF SING N N 22 G9D CAF HAFA SING N N 23 G9D OAN CAG SING N N 24 G9D CAG CAI SING N N 25 G9D CAG HAG SING N N 26 G9D CAG HAGA SING N N 27 G9D CAH HAH SING N N 28 G9D CAH HAHA SING N N 29 G9D CAI HAI SING N N 30 G9D CAI HAIA SING N N 31 G9D CAJ CAO SING N N 32 G9D CAJ HAJ SING N N 33 G9D CAJ HAJA SING N N 34 G9D CAO CAR SING N N 35 G9D CAS CAP SING N N 36 G9D CAQ CAT DOUB Y N 37 G9D CAR CAT SING Y N 38 G9D CAT CAS SING Y N 39 G9D N14 HN14 SING N N 40 # 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 G9D SMILES_CANONICAL CACTVS 3.352 "O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34" G9D SMILES CACTVS 3.352 "O=C1NN=C(CN2CCOCC2)c3c[nH]c4cccc1c34" G9D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c3c(c1)[nH]cc3C(=NNC2=O)CN4CCOCC4" G9D SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c3c(c1)[nH]cc3C(=NNC2=O)CN4CCOCC4" G9D InChI InChI 1.03 "InChI=1S/C15H16N4O2/c20-15-10-2-1-3-12-14(10)11(8-16-12)13(17-18-15)9-19-4-6-21-7-5-19/h1-3,8,16H,4-7,9H2,(H,18,20)" G9D InChIKey InChI 1.03 VLZMFVRHOYPDFA-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 G9D "Create component" 2009-11-03 RCSB G9D "Modify aromatic_flag" 2011-06-04 RCSB G9D "Modify descriptor" 2011-06-04 RCSB #