data_6OJ # _chem_comp.id 6OJ _chem_comp.name "7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Dihydro-Bauerine C" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 269.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6OJ _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 4ASX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 6OJ C01 C01 C 0 1 N N N -12.375 38.083 -2.185 0.621 2.479 -0.049 C01 6OJ 1 6OJ N02 N02 N 0 1 Y N N -11.202 38.653 -1.564 0.734 1.020 0.013 N02 6OJ 2 6OJ C03 C03 C 0 1 Y N N -10.266 37.908 -0.960 1.906 0.307 0.069 C03 6OJ 3 6OJ C04 C04 C 0 1 N N N -10.212 36.446 -0.785 3.303 0.775 0.083 C04 6OJ 4 6OJ N05 N05 N 0 1 N N N -9.162 36.124 0.014 4.264 -0.152 -0.133 N05 6OJ 5 6OJ C06 C06 C 0 1 N N N -8.021 36.704 0.610 3.957 -1.520 -0.527 C06 6OJ 6 6OJ C07 C07 C 0 1 N N N -7.965 38.213 0.267 2.718 -2.069 0.182 C07 6OJ 7 6OJ C08 C08 C 0 1 Y N N -9.207 38.776 -0.469 1.622 -1.037 0.117 C08 6OJ 8 6OJ C09 C09 C 0 1 Y N N -9.572 40.090 -0.821 0.236 -1.176 0.092 C09 6OJ 9 6OJ C10 C10 C 0 1 Y N N -8.923 41.294 -0.581 -0.602 -2.302 0.118 C10 6OJ 10 6OJ C11 C11 C 0 1 Y N N -9.492 42.458 -1.025 -1.953 -2.076 0.079 C11 6OJ 11 6OJ C12 C12 C 0 1 Y N N -10.723 42.387 -1.694 -2.487 -0.797 0.016 C12 6OJ 12 6OJ C13 C13 C 0 1 Y N N -11.379 41.182 -1.945 -1.688 0.335 -0.012 C13 6OJ 13 6OJ C14 C14 C 0 1 Y N N -10.798 40.005 -1.494 -0.309 0.137 0.032 C14 6OJ 14 6OJ CL1 CL1 CL 0 0 N N N -12.905 41.118 -2.751 -2.374 1.928 -0.092 CL1 6OJ 15 6OJ CL2 CL2 CL 0 0 N N N -11.364 43.892 -2.174 -4.213 -0.609 -0.029 CL2 6OJ 16 6OJ O17 O17 O 0 1 N N N -11.058 35.692 -1.206 3.580 1.943 0.281 O17 6OJ 17 6OJ H011 H011 H 0 0 N N N -12.992 38.887 -2.612 0.616 2.799 -1.091 H011 6OJ 18 6OJ H012 H012 H 0 0 N N N -12.068 37.393 -2.985 -0.306 2.792 0.431 H012 6OJ 19 6OJ H013 H013 H 0 0 N N N -12.958 37.534 -1.431 1.469 2.931 0.466 H013 6OJ 20 6OJ H05 H05 H 0 1 N N N -9.214 35.157 0.262 5.193 0.105 -0.023 H05 6OJ 21 6OJ H06A H06A H 0 0 N N N -8.075 36.579 1.702 3.789 -1.549 -1.603 H06A 6OJ 22 6OJ H06B H06B H 0 0 N N N -7.117 36.208 0.228 4.810 -2.156 -0.288 H06B 6OJ 23 6OJ H07A H07A H 0 0 N N N -7.847 38.770 1.208 2.389 -2.983 -0.314 H07A 6OJ 24 6OJ H07B H07B H 0 0 N N N -7.086 38.383 -0.372 2.957 -2.283 1.223 H07B 6OJ 25 6OJ H10 H10 H 0 1 N N N -7.982 41.312 -0.051 -0.199 -3.303 0.166 H10 6OJ 26 6OJ H11 H11 H 0 1 N N N -9.004 43.408 -0.864 -2.625 -2.921 0.098 H11 6OJ 27 # # 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 6OJ C01 N02 SING N N 1 6OJ N02 C03 SING Y N 2 6OJ N02 C14 SING Y N 3 6OJ C03 C04 SING N N 4 6OJ C03 C08 DOUB Y N 5 6OJ C04 N05 SING N N 6 6OJ C04 O17 DOUB N N 7 6OJ N05 C06 SING N N 8 6OJ C06 C07 SING N N 9 6OJ C07 C08 SING N N 10 6OJ C08 C09 SING Y N 11 6OJ C09 C10 DOUB Y N 12 6OJ C09 C14 SING Y N 13 6OJ C10 C11 SING Y N 14 6OJ C11 C12 DOUB Y N 15 6OJ C12 C13 SING Y N 16 6OJ C12 CL2 SING N N 17 6OJ C13 C14 DOUB Y N 18 6OJ C13 CL1 SING N N 19 6OJ C01 H011 SING N N 20 6OJ C01 H012 SING N N 21 6OJ C01 H013 SING N N 22 6OJ N05 H05 SING N N 23 6OJ C06 H06A SING N N 24 6OJ C07 H07A SING N N 25 6OJ C06 H06B SING N N 26 6OJ C07 H07B SING N N 27 6OJ C10 H10 SING N N 28 6OJ C11 H11 SING N N 29 # # 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 6OJ SMILES ACDLabs 12.01 "Clc1ccc2c(c1Cl)n(c3c2CCNC3=O)C" 6OJ InChI InChI 1.03 "InChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17)" 6OJ InChIKey InChI 1.03 MYIBLDZPAOEFTB-UHFFFAOYSA-N 6OJ SMILES_CANONICAL CACTVS 3.385 "Cn1c2C(=O)NCCc2c3ccc(Cl)c(Cl)c13" 6OJ SMILES CACTVS 3.385 "Cn1c2C(=O)NCCc2c3ccc(Cl)c(Cl)c13" 6OJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NCC3" 6OJ SMILES "OpenEye OEToolkits" 1.9.2 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NCC3" # # 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 6OJ "SYSTEMATIC NAME" ACDLabs 12.01 "7,8-dichloro-9-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one" 6OJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-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 6OJ "Create component" 2012-05-03 EBI 6OJ "Other modification" 2012-05-14 EBI 6OJ "Modify descriptor" 2014-09-05 RCSB 6OJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6OJ _pdbx_chem_comp_synonyms.name "Dihydro-Bauerine C" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##