data_N6W # _chem_comp.id N6W _chem_comp.name benzo[b][1]benzazepine-11-carboxamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-14 _chem_comp.pdbx_modified_date 2020-02-21 _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 236.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N6W _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 6TFB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 N6W C14 C1 C 0 1 Y N N -1.248 11.608 29.056 -1.185 -0.175 -0.158 C14 N6W 1 N6W C11 C2 C 0 1 Y N N 1.122 11.599 27.589 -3.579 1.100 -0.806 C11 N6W 2 N6W C10 C3 C 0 1 Y N N -0.045 12.122 27.017 -2.726 1.657 0.145 C10 N6W 3 N6W C12 C4 C 0 1 Y N N 1.120 11.073 28.887 -3.243 -0.103 -1.426 C12 N6W 4 N6W C13 C5 C 0 1 Y N N -0.062 11.080 29.637 -2.046 -0.739 -1.101 C13 N6W 5 N6W C01 C6 C 0 1 Y N N -5.797 9.052 28.692 3.514 1.212 -0.827 C01 N6W 6 N6W C02 C7 C 0 1 Y N N -5.064 8.759 29.874 3.208 0.001 -1.447 C02 N6W 7 N6W C03 C8 C 0 1 Y N N -3.975 9.550 30.269 2.028 -0.666 -1.125 C03 N6W 8 N6W C04 C9 C 0 1 Y N N -3.632 10.695 29.475 1.156 -0.129 -0.175 C04 N6W 9 N6W C05 C10 C 0 1 Y N N -4.334 10.971 28.300 1.474 1.066 0.465 C05 N6W 10 N6W C06 C11 C 0 1 Y N N -5.431 10.149 27.895 2.648 1.744 0.125 C06 N6W 11 N6W C07 C12 C 0 1 N N N -3.957 12.186 27.412 0.614 1.606 1.522 C07 N6W 12 N6W C08 C13 C 0 1 N N N -2.529 12.658 27.136 -0.679 1.584 1.527 C08 N6W 13 N6W C09 C14 C 0 1 Y N N -1.253 12.099 27.772 -1.531 1.013 0.481 C09 N6W 14 N6W C16 C15 C 0 1 N N N -2.648 12.577 30.856 0.029 -2.012 0.629 C16 N6W 15 N6W N15 N1 N 0 1 N N N -2.509 11.598 29.799 -0.000 -0.773 0.099 N15 N6W 16 N6W N18 N2 N 0 1 N N N -3.864 12.655 31.640 1.210 -2.608 0.886 N18 N6W 17 N6W O17 O1 O 0 1 N N N -1.732 13.300 31.112 -1.009 -2.590 0.876 O17 N6W 18 N6W H1 H1 H 0 1 N N N 2.039 11.601 27.019 -4.501 1.601 -1.063 H1 N6W 19 N6W H2 H2 H 0 1 N N N -0.029 12.536 26.020 -2.988 2.589 0.623 H2 N6W 20 N6W H3 H3 H 0 1 N N N 2.027 10.664 29.308 -3.908 -0.540 -2.155 H3 N6W 21 N6W H4 H4 H 0 1 N N N -0.073 10.689 30.644 -1.784 -1.671 -1.581 H4 N6W 22 N6W H5 H5 H 0 1 N N N -6.634 8.432 28.407 4.423 1.736 -1.085 H5 N6W 23 N6W H6 H6 H 0 1 N N N -5.351 7.912 30.479 3.885 -0.420 -2.177 H6 N6W 24 N6W H7 H7 H 0 1 N N N -3.406 9.302 31.153 1.787 -1.601 -1.609 H7 N6W 25 N6W H8 H8 H 0 1 N N N -5.972 10.369 26.987 2.884 2.683 0.603 H8 N6W 26 N6W H9 H9 H 0 1 N N N -4.763 12.740 26.955 1.102 2.061 2.371 H9 N6W 27 N6W H10 H10 H 0 1 N N N -2.409 13.462 26.425 -1.175 2.026 2.379 H10 N6W 28 N6W H11 H11 H 0 1 N N N -3.933 13.312 32.391 1.230 -3.500 1.267 H11 N6W 29 N6W H12 H12 H 0 1 N N N -4.634 12.052 31.430 2.039 -2.146 0.688 H12 N6W 30 # # 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 N6W C10 C11 DOUB Y N 1 N6W C10 C09 SING Y N 2 N6W C08 C07 DOUB N N 3 N6W C08 C09 SING N N 4 N6W C07 C05 SING N N 5 N6W C11 C12 SING Y N 6 N6W C09 C14 DOUB Y N 7 N6W C06 C05 DOUB Y N 8 N6W C06 C01 SING Y N 9 N6W C05 C04 SING Y N 10 N6W C01 C02 DOUB Y N 11 N6W C12 C13 DOUB Y N 12 N6W C14 C13 SING Y N 13 N6W C14 N15 SING N N 14 N6W C04 N15 SING N N 15 N6W C04 C03 DOUB Y N 16 N6W N15 C16 SING N N 17 N6W C02 C03 SING Y N 18 N6W C16 O17 DOUB N N 19 N6W C16 N18 SING N N 20 N6W C11 H1 SING N N 21 N6W C10 H2 SING N N 22 N6W C12 H3 SING N N 23 N6W C13 H4 SING N N 24 N6W C01 H5 SING N N 25 N6W C02 H6 SING N N 26 N6W C03 H7 SING N N 27 N6W C06 H8 SING N N 28 N6W C07 H9 SING N N 29 N6W C08 H10 SING N N 30 N6W N18 H11 SING N N 31 N6W N18 H12 SING N N 32 # # 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 N6W InChI InChI 1.03 "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)" N6W InChIKey InChI 1.03 FFGPTBGBLSHEPO-UHFFFAOYSA-N N6W SMILES_CANONICAL CACTVS 3.385 "NC(=O)N1c2ccccc2C=Cc3ccccc13" N6W SMILES CACTVS 3.385 "NC(=O)N1c2ccccc2C=Cc3ccccc13" N6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N" N6W SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N" # _pdbx_chem_comp_identifier.comp_id N6W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier benzo[b][1]benzazepine-11-carboxamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N6W "Create component" 2019-11-14 PDBE N6W "Initial release" 2020-02-26 RCSB ##