data_ONB # _chem_comp.id ONB _chem_comp.name "5H-dibenzo[b,f]azepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-20 _chem_comp.pdbx_modified_date 2012-06-29 _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 193.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ONB _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 3VIP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ONB CAA CAA C 0 1 Y N N -21.950 76.719 -0.908 -3.485 -0.066 -0.929 CAA ONB 1 ONB CAB CAB C 0 1 Y N N -21.663 80.171 -6.994 3.484 -0.066 -0.930 CAB ONB 2 ONB CAC CAC C 0 1 Y N N -20.631 76.673 -1.356 -3.183 -1.289 -0.548 CAC ONB 3 ONB CAD CAD C 0 1 Y N N -20.319 80.015 -6.676 3.183 -1.288 -0.547 CAD ONB 4 ONB CAE CAE C 0 1 Y N N -22.728 77.841 -1.173 -2.598 1.053 -0.572 CAE ONB 5 ONB CAF CAF C 0 1 Y N N -22.599 80.250 -5.967 2.598 1.053 -0.573 CAF ONB 6 ONB CAG CAG C 0 1 Y N N -20.086 77.741 -2.068 -1.957 -1.533 0.228 CAG ONB 7 ONB CAH CAH C 0 1 Y N N -19.916 79.947 -5.345 1.957 -1.533 0.229 CAH ONB 8 ONB CAI CAI C 0 1 N N N -23.014 80.139 -2.159 -0.645 1.974 0.478 CAI ONB 9 ONB CAJ CAJ C 0 1 N N N -23.347 80.294 -3.634 0.646 1.974 0.478 CAJ ONB 10 ONB NAK NAK N 0 1 N N N -20.397 79.937 -3.028 -0.000 -0.798 1.267 NAK ONB 11 ONB CAL CAL C 0 1 Y N N -22.182 78.905 -1.887 -1.499 0.836 0.127 CAL ONB 12 ONB CAM CAM C 0 1 Y N N -22.204 80.183 -4.628 1.500 0.835 0.127 CAM ONB 13 ONB CAN CAN C 0 1 Y N N -20.864 78.872 -2.324 -1.158 -0.530 0.545 CAN ONB 14 ONB CAO CAO C 0 1 Y N N -20.847 80.030 -4.310 1.158 -0.530 0.545 CAO ONB 15 ONB HAA HAA H 0 1 N N N -22.366 75.888 -0.358 -4.379 0.115 -1.506 HAA ONB 16 ONB HAB HAB H 0 1 N N N -21.977 80.230 -8.026 4.382 0.115 -1.503 HAB ONB 17 ONB HAC HAC H 0 1 N N N -20.026 75.803 -1.150 -3.834 -2.112 -0.804 HAC ONB 18 ONB HAD HAD H 0 1 N N N -19.584 79.946 -7.465 3.833 -2.112 -0.803 HAD ONB 19 ONB HAE HAE H 0 1 N N N -23.750 77.887 -0.827 -2.847 2.056 -0.885 HAE ONB 20 ONB HAF HAF H 0 1 N N N -23.645 80.365 -6.208 2.847 2.056 -0.885 HAF ONB 21 ONB HAG HAG H 0 1 N N N -19.066 77.694 -2.420 -1.709 -2.537 0.540 HAG ONB 22 ONB HAH HAH H 0 1 N N N -18.868 79.828 -5.111 1.710 -2.537 0.542 HAH ONB 23 ONB HAI HAI H 0 1 N N N -23.334 80.830 -1.393 -1.138 2.892 0.762 HAI ONB 24 ONB HAJ HAJ H 0 1 N N N -24.359 80.476 -3.963 1.139 2.892 0.761 HAJ ONB 25 ONB HNAK HNAK H 0 0 N N N -19.767 80.605 -2.632 -0.001 -0.304 2.147 HNAK ONB 26 # 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 ONB CAA CAC DOUB Y N 1 ONB CAA CAE SING Y N 2 ONB CAB CAD DOUB Y N 3 ONB CAB CAF SING Y N 4 ONB CAC CAG SING Y N 5 ONB CAD CAH SING Y N 6 ONB CAE CAL DOUB Y N 7 ONB CAF CAM DOUB Y N 8 ONB CAG CAN DOUB Y N 9 ONB CAH CAO DOUB Y N 10 ONB CAI CAJ DOUB N N 11 ONB CAI CAL SING N N 12 ONB CAJ CAM SING N N 13 ONB NAK CAN SING N N 14 ONB NAK CAO SING N N 15 ONB CAL CAN SING Y N 16 ONB CAM CAO SING Y N 17 ONB CAA HAA SING N N 18 ONB CAB HAB SING N N 19 ONB CAC HAC SING N N 20 ONB CAD HAD SING N N 21 ONB CAE HAE SING N N 22 ONB CAF HAF SING N N 23 ONB CAG HAG SING N N 24 ONB CAH HAH SING N N 25 ONB CAI HAI SING N N 26 ONB CAJ HAJ SING N N 27 ONB NAK HNAK SING N N 28 # 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 ONB SMILES ACDLabs 12.01 "c3cc2c(C=Cc1c(cccc1)N2)cc3" ONB InChI InChI 1.03 "InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" ONB InChIKey InChI 1.03 LCGTWRLJTMHIQZ-UHFFFAOYSA-N ONB SMILES_CANONICAL CACTVS 3.370 N1c2ccccc2C=Cc3ccccc13 ONB SMILES CACTVS 3.370 N1c2ccccc2C=Cc3ccccc13 ONB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C=Cc3ccccc3N2" ONB SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C=Cc3ccccc3N2" # 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 ONB "SYSTEMATIC NAME" ACDLabs 12.01 "5H-dibenzo[b,f]azepine" ONB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "11H-benzo[b][1]benzazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ONB "Create component" 2011-10-20 PDBJ #