data_CO0 # _chem_comp.id CO0 _chem_comp.name "(3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2020-03-13 _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 278.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CO0 _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 6K0E _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 CO0 C4 C1 C 0 1 N N N -25.231 -20.276 -3.857 0.779 -0.501 1.337 C4 CO0 1 CO0 C7 C2 C 0 1 N N N -25.591 -22.373 -4.004 -0.194 1.298 0.134 C7 CO0 2 CO0 C8 C3 C 0 1 N N N -25.148 -23.580 -3.575 -1.227 1.357 -0.736 C8 CO0 3 CO0 C10 C4 C 0 1 Y N N -23.524 -23.156 -1.598 -3.598 0.691 -1.087 C10 CO0 4 CO0 C13 C5 C 0 1 Y N N -24.220 -25.617 -0.471 -3.061 -1.855 -0.118 C13 CO0 5 CO0 C15 C6 C 0 1 N N N -26.207 -22.487 -5.174 0.981 2.176 -0.010 C15 CO0 6 CO0 C20 C7 C 0 1 Y N N -22.523 -19.383 -6.853 3.824 -1.310 -1.522 C20 CO0 7 CO0 O16 O1 O 0 1 N N N -26.870 -23.422 -5.517 0.836 3.384 0.003 O16 CO0 8 CO0 N17 N1 N 0 1 N N N -26.083 -21.413 -6.404 2.201 1.659 -0.154 N17 CO0 9 CO0 C18 C8 C 0 1 Y N N -24.540 -20.428 -6.116 2.480 0.310 -0.343 C18 CO0 10 CO0 C3 C9 C 0 1 Y N N -24.356 -20.013 -4.696 1.841 -0.719 0.347 C3 CO0 11 CO0 C19 C10 C 0 1 Y N N -23.669 -20.138 -7.134 3.477 -0.002 -1.273 C19 CO0 12 CO0 C1 C11 C 0 1 Y N N -22.316 -18.927 -5.517 3.194 -2.341 -0.827 C1 CO0 13 CO0 C2 C12 C 0 1 Y N N -23.231 -19.233 -4.486 2.214 -2.051 0.093 C2 CO0 14 CO0 N6 N2 N 0 1 N N N -25.524 -21.477 -3.438 -0.198 0.399 1.210 N6 CO0 15 CO0 C23 C13 C 0 1 N N N -26.307 -21.444 -2.173 -1.279 0.447 2.198 C23 CO0 16 CO0 O5 O2 O 0 1 N N N -25.395 -19.350 -3.080 0.788 -1.191 2.338 O5 CO0 17 CO0 C9 C14 C 0 1 Y N N -24.441 -23.964 -2.250 -2.306 0.360 -0.667 C9 CO0 18 CO0 C14 C15 C 0 1 Y N N -24.772 -25.198 -1.671 -2.045 -0.925 -0.180 C14 CO0 19 CO0 C12 C16 C 0 1 Y N N -23.300 -24.803 0.169 -4.336 -1.521 -0.541 C12 CO0 20 CO0 C11 C17 C 0 1 Y N N -22.964 -23.575 -0.393 -4.604 -0.250 -1.018 C11 CO0 21 CO0 H1 H1 H 0 1 N N N -25.313 -24.398 -4.260 -1.260 2.137 -1.483 H1 CO0 22 CO0 H2 H2 H 0 1 N N N -23.244 -22.203 -2.023 -3.809 1.683 -1.459 H2 CO0 23 CO0 H3 H3 H 0 1 N N N -24.503 -26.566 -0.040 -2.860 -2.849 0.253 H3 CO0 24 CO0 H4 H4 H 0 1 N N N -21.811 -19.151 -7.631 4.593 -1.539 -2.245 H4 CO0 25 CO0 H8 H5 H 0 1 N N N -26.720 -21.308 -7.167 2.953 2.271 -0.137 H8 CO0 26 CO0 H9 H6 H 0 1 N N N -23.863 -20.486 -8.138 3.968 0.793 -1.814 H9 CO0 27 CO0 H10 H7 H 0 1 N N N -21.441 -18.336 -5.290 3.466 -3.368 -1.020 H10 CO0 28 CO0 H11 H8 H 0 1 N N N -23.046 -18.844 -3.496 1.727 -2.854 0.625 H11 CO0 29 CO0 H14 H9 H 0 1 N N N -26.161 -20.474 -1.676 -1.108 -0.313 2.961 H14 CO0 30 CO0 H12 H10 H 0 1 N N N -27.374 -21.583 -2.399 -1.300 1.432 2.665 H12 CO0 31 CO0 H13 H11 H 0 1 N N N -25.964 -22.251 -1.509 -2.231 0.258 1.704 H13 CO0 32 CO0 H15 H12 H 0 1 N N N -25.478 -25.841 -2.176 -1.049 -1.189 0.146 H15 CO0 33 CO0 H17 H13 H 0 1 N N N -22.847 -25.119 1.097 -5.126 -2.256 -0.498 H17 CO0 34 CO0 H16 H14 H 0 1 N N N -22.257 -22.935 0.114 -5.603 0.006 -1.339 H16 CO0 35 # # 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 CO0 C19 C20 DOUB Y N 1 CO0 C19 C18 SING Y N 2 CO0 C20 C1 SING Y N 3 CO0 N17 C18 SING N N 4 CO0 N17 C15 SING N N 5 CO0 C18 C3 DOUB Y N 6 CO0 O16 C15 DOUB N N 7 CO0 C1 C2 DOUB Y N 8 CO0 C15 C7 SING N N 9 CO0 C3 C2 SING Y N 10 CO0 C3 C4 SING N N 11 CO0 C7 C8 DOUB N Z 12 CO0 C7 N6 SING N N 13 CO0 C4 N6 SING N N 14 CO0 C4 O5 DOUB N N 15 CO0 C8 C9 SING N N 16 CO0 N6 C23 SING N N 17 CO0 C9 C14 DOUB Y N 18 CO0 C9 C10 SING Y N 19 CO0 C14 C13 SING Y N 20 CO0 C10 C11 DOUB Y N 21 CO0 C13 C12 DOUB Y N 22 CO0 C11 C12 SING Y N 23 CO0 C8 H1 SING N N 24 CO0 C10 H2 SING N N 25 CO0 C13 H3 SING N N 26 CO0 C20 H4 SING N N 27 CO0 N17 H8 SING N N 28 CO0 C19 H9 SING N N 29 CO0 C1 H10 SING N N 30 CO0 C2 H11 SING N N 31 CO0 C23 H14 SING N N 32 CO0 C23 H12 SING N N 33 CO0 C23 H13 SING N N 34 CO0 C14 H15 SING N N 35 CO0 C12 H17 SING N N 36 CO0 C11 H16 SING N N 37 # # 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 CO0 InChI InChI 1.03 "InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-" CO0 InChIKey InChI 1.03 FYVKHLSOIIPVEH-PTNGSMBKSA-N CO0 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)c2ccccc2NC(=O)\C1=C\c3ccccc3" CO0 SMILES CACTVS 3.385 "CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccccc3" CO0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1/C(=C\c2ccccc2)/C(=O)Nc3ccccc3C1=O" CO0 SMILES "OpenEye OEToolkits" 2.0.7 "CN1C(=Cc2ccccc2)C(=O)Nc3ccccc3C1=O" # _pdbx_chem_comp_identifier.comp_id CO0 _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 "(3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CO0 "Create component" 2019-05-10 PDBJ CO0 "Initial release" 2020-03-18 RCSB ##