data_80R # _chem_comp.id 80R _chem_comp.name "5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H9 Cl N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-09 _chem_comp.pdbx_modified_date 2017-08-11 _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 304.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 80R _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 5X9O _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 80R C4 C1 C 0 1 Y N N -38.696 6.715 -9.512 -1.926 1.447 -0.443 C4 80R 1 80R C5 C2 C 0 1 Y N N -39.947 8.633 -14.544 1.660 -0.119 0.472 C5 80R 2 80R C6 C3 C 0 1 Y N N -36.850 8.258 -9.428 -3.465 -0.285 0.173 C6 80R 3 80R C7 C4 C 0 1 Y N N -40.978 6.712 -15.518 3.862 -0.410 -0.459 C7 80R 4 80R C8 C5 C 0 1 Y N N -40.851 8.065 -15.415 2.970 0.312 0.337 C8 80R 5 80R C10 C6 C 0 1 Y N N -38.069 7.950 -11.490 -1.132 -0.787 -0.081 C10 80R 6 80R C13 C7 C 0 1 N N N -42.465 7.619 -16.974 4.941 1.336 0.395 C13 80R 7 80R C1 C8 C 0 1 Y N N -40.220 5.844 -14.773 3.437 -1.556 -1.113 C1 80R 8 80R C2 C9 C 0 1 Y N N -39.310 6.402 -13.903 2.130 -1.980 -0.981 C2 80R 9 80R C3 C10 C 0 1 Y N N -38.885 7.031 -10.839 -0.885 0.540 -0.410 C3 80R 10 80R C9 C11 C 0 1 Y N N -39.172 7.778 -13.777 1.240 -1.266 -0.185 C9 80R 11 80R C11 C12 C 0 1 Y N N -37.678 7.336 -8.826 -3.214 1.036 -0.150 C11 80R 12 80R C12 C13 C 0 1 Y N N -37.058 8.552 -10.756 -2.429 -1.199 0.203 C12 80R 13 80R N14 N1 N 0 1 N N N -41.957 6.438 -16.466 5.085 0.259 -0.400 N14 80R 14 80R N15 N2 N 0 1 N N N -41.767 8.632 -16.311 3.677 1.395 0.854 N15 80R 15 80R N16 N3 N 0 1 N N N -38.232 8.286 -12.861 -0.081 -1.707 -0.046 N16 80R 16 80R N17 N4 N 1 1 N N N -37.453 7.017 -7.445 -4.325 2.013 -0.181 N17 80R 17 80R O18 O1 O 0 1 N N N -38.428 6.807 -6.706 -5.460 1.653 0.078 O18 80R 18 80R O19 O2 O 0 1 N N N -43.343 7.710 -17.825 5.820 2.135 0.658 O19 80R 19 80R O20 O3 O -1 1 N N N -36.262 6.960 -7.132 -4.106 3.177 -0.464 O20 80R 20 80R CL1 CL1 CL 0 0 N N N -35.979 9.698 -11.449 -2.744 -2.856 0.615 CL1 80R 21 80R H1 H1 H 0 1 N N N -39.333 5.995 -9.020 -1.734 2.480 -0.694 H1 80R 22 80R H2 H2 H 0 1 N N N -39.846 9.705 -14.462 0.969 0.434 1.090 H2 80R 23 80R H3 H3 H 0 1 N N N -36.058 8.738 -8.872 -4.471 -0.603 0.403 H3 80R 24 80R H4 H4 H 0 1 N N N -40.332 4.774 -14.865 4.126 -2.114 -1.730 H4 80R 25 80R H5 H5 H 0 1 N N N -38.688 5.753 -13.304 1.799 -2.872 -1.492 H5 80R 26 80R H6 H6 H 0 1 N N N -39.685 6.554 -11.386 0.120 0.862 -0.640 H6 80R 27 80R H7 H7 H 0 1 N N N -42.250 5.522 -16.740 5.900 -0.007 -0.854 H7 80R 28 80R H8 H8 H 0 1 N N N -41.901 9.613 -16.454 3.319 2.076 1.445 H8 80R 29 80R H9 H9 H 0 1 N N N -37.598 8.971 -13.221 -0.267 -2.652 0.074 H9 80R 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 80R O19 C13 DOUB N N 1 80R C13 N14 SING N N 2 80R C13 N15 SING N N 3 80R N14 C7 SING N N 4 80R N15 C8 SING N N 5 80R C7 C8 DOUB Y N 6 80R C7 C1 SING Y N 7 80R C8 C5 SING Y N 8 80R C1 C2 DOUB Y N 9 80R C5 C9 DOUB Y N 10 80R C2 C9 SING Y N 11 80R C9 N16 SING N N 12 80R N16 C10 SING N N 13 80R C10 C3 DOUB Y N 14 80R C10 C12 SING Y N 15 80R CL1 C12 SING N N 16 80R C3 C4 SING Y N 17 80R C12 C6 DOUB Y N 18 80R C4 C11 DOUB Y N 19 80R C6 C11 SING Y N 20 80R C11 N17 SING N N 21 80R N17 O20 SING N N 22 80R N17 O18 DOUB N N 23 80R C4 H1 SING N N 24 80R C5 H2 SING N N 25 80R C6 H3 SING N N 26 80R C1 H4 SING N N 27 80R C2 H5 SING N N 28 80R C3 H6 SING N N 29 80R N14 H7 SING N N 30 80R N15 H8 SING N N 31 80R N16 H9 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 80R InChI InChI 1.03 "InChI=1S/C13H9ClN4O3/c14-9-6-8(18(20)21)2-4-10(9)15-7-1-3-11-12(5-7)17-13(19)16-11/h1-6,15H,(H2,16,17,19)" 80R InChIKey InChI 1.03 LBXJVISQYZQJLT-UHFFFAOYSA-N 80R SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccc(Nc2ccc3NC(=O)Nc3c2)c(Cl)c1" 80R SMILES CACTVS 3.385 "[O-][N+](=O)c1ccc(Nc2ccc3NC(=O)Nc3c2)c(Cl)c1" 80R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Nc3ccc(cc3Cl)[N+](=O)[O-])NC(=O)N2" 80R SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Nc3ccc(cc3Cl)[N+](=O)[O-])NC(=O)N2" # 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 80R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(2-chloranyl-4-nitro-phenyl)amino]-1,3-dihydrobenzimidazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 80R "Create component" 2017-03-09 RCSB 80R "Initial release" 2017-08-16 RCSB #