data_0TU # _chem_comp.id 0TU _chem_comp.name "6-chloroquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H6 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-25 _chem_comp.pdbx_modified_date 2015-02-06 _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 179.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TU _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 4CR5 _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 0TU CL CL CL 0 0 N N N -20.693 -45.147 -12.405 -3.708 0.316 -0.000 CL 0TU 1 0TU C1 C1 C 0 1 Y N N -18.552 -48.444 -11.649 -0.269 -1.719 0.000 C1 0TU 2 0TU C2 C2 C 0 1 Y N N -18.929 -47.133 -11.871 -1.608 -1.394 0.000 C2 0TU 3 0TU C3 C3 C 0 1 Y N N -21.217 -47.787 -12.133 -1.093 0.943 -0.000 C3 0TU 4 0TU C4 C4 C 0 1 Y N N -20.844 -49.101 -11.921 0.272 0.636 0.000 C4 0TU 5 0TU C5 C5 C 0 1 Y N N -19.524 -49.424 -11.691 0.687 -0.709 0.000 C5 0TU 6 0TU C6 C6 C 0 1 Y N N -20.249 -46.804 -12.115 -2.015 -0.065 0.000 C6 0TU 7 0TU C7 C7 C 0 1 N N N -21.846 -50.149 -11.941 1.286 1.692 -0.000 C7 0TU 8 0TU C8 C8 C 0 1 N N N -21.534 -51.434 -11.737 2.594 1.334 0.001 C8 0TU 9 0TU C9 C9 C 0 1 N N N -20.112 -51.795 -11.492 2.958 -0.030 -0.001 C9 0TU 10 0TU N10 N10 N 0 1 N N N -19.181 -50.765 -11.478 2.034 -1.007 -0.001 N10 0TU 11 0TU O11 O11 O 0 1 N N N -19.836 -52.976 -11.314 4.139 -0.330 -0.000 O11 0TU 12 0TU H1 H1 H 0 1 N N N -17.521 -48.696 -11.447 0.037 -2.755 0.004 H1 0TU 13 0TU H2 H2 H 0 1 N N N -18.181 -46.354 -11.854 -2.349 -2.180 0.000 H2 0TU 14 0TU H3 H3 H 0 1 N N N -22.252 -47.533 -12.310 -1.416 1.974 0.000 H3 0TU 15 0TU H7 H7 H 0 1 N N N -22.876 -49.884 -12.126 0.999 2.733 -0.001 H7 0TU 16 0TU H8 H8 H 0 1 N N N -22.300 -52.195 -11.750 3.360 2.095 0.000 H8 0TU 17 0TU HN10 HN10 H 0 0 N N N -18.222 -50.991 -11.308 2.318 -1.934 -0.001 HN10 0TU 18 # 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 0TU CL C6 SING N N 1 0TU C1 C2 DOUB Y N 2 0TU C1 C5 SING Y N 3 0TU C2 C6 SING Y N 4 0TU C3 C4 SING Y N 5 0TU C3 C6 DOUB Y N 6 0TU C4 C5 DOUB Y N 7 0TU C4 C7 SING N N 8 0TU C5 N10 SING N N 9 0TU C7 C8 DOUB N N 10 0TU C8 C9 SING N N 11 0TU C9 N10 SING N N 12 0TU C9 O11 DOUB N N 13 0TU C1 H1 SING N N 14 0TU C2 H2 SING N N 15 0TU C3 H3 SING N N 16 0TU C7 H7 SING N N 17 0TU C8 H8 SING N N 18 0TU N10 HN10 SING N N 19 # 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 0TU SMILES ACDLabs 12.01 "Clc2ccc1c(C=CC(=O)N1)c2" 0TU InChI InChI 1.03 "InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)" 0TU InChIKey InChI 1.03 OJEBWFGRUPIVSD-UHFFFAOYSA-N 0TU SMILES_CANONICAL CACTVS 3.385 "Clc1ccc2NC(=O)C=Cc2c1" 0TU SMILES CACTVS 3.385 "Clc1ccc2NC(=O)C=Cc2c1" 0TU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)C=CC(=O)N2" 0TU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)C=CC(=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 0TU "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloroquinolin-2(1H)-one" 0TU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-chloranyl-1H-quinolin-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 0TU "Create component" 2014-02-25 EBI 0TU "Initial release" 2015-02-11 RCSB #