data_MVN # _chem_comp.id MVN _chem_comp.name 6-chloro-4-methyl-1H-quinolin-2-one _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 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 2014-02-26 _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 193.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVN _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 4CRE _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 MVN C1 C1 C 0 1 Y N N 18.496 11.738 48.542 -0.418 -1.936 -0.000 C1 MVN 1 MVN C2 C2 C 0 1 Y N N 18.869 11.924 47.225 -1.742 -1.554 0.000 C2 MVN 2 MVN C3 C3 C 0 1 Y N N 21.161 12.107 47.898 -1.119 0.764 0.000 C3 MVN 3 MVN C4 C4 C 0 1 Y N N 20.789 11.921 49.217 0.229 0.394 -0.000 C4 MVN 4 MVN C5 C5 C 0 1 Y N N 19.460 11.744 49.527 0.582 -0.969 -0.001 C5 MVN 5 MVN C6 C6 C 0 1 Y N N 20.197 12.113 46.906 -2.092 -0.210 0.000 C6 MVN 6 MVN C7 C7 C 0 1 N N N 21.407 11.726 51.574 2.581 0.984 0.000 C7 MVN 7 MVN C8 C8 C 0 1 N N N 21.767 11.906 50.298 1.291 1.402 0.000 C8 MVN 8 MVN C9 C9 C 0 1 N N N 19.977 11.541 51.919 2.882 -0.395 -0.000 C9 MVN 9 MVN C10 C10 C 0 1 N N N 23.194 12.099 49.924 0.957 2.871 -0.000 C10 MVN 10 MVN N11 N11 N 0 1 N N N 19.087 11.568 50.865 1.914 -1.328 -0.001 N11 MVN 11 MVN O12 O12 O 0 1 N N N 19.649 11.380 53.092 4.048 -0.748 0.001 O12 MVN 12 MVN CL1 CL1 CL 0 0 N N N 20.655 12.359 45.247 -3.768 0.244 0.000 CL1 MVN 13 MVN H1 H1 H 0 1 N N N 17.457 11.589 48.798 -0.157 -2.984 0.004 H1 MVN 14 MVN H2 H2 H 0 1 N N N 18.121 11.921 46.446 -2.515 -2.308 0.001 H2 MVN 15 MVN H3 H3 H 0 1 N N N 22.201 12.247 47.643 -1.396 1.808 0.001 H3 MVN 16 MVN H11 H11 H 0 1 N N N 18.115 11.455 51.070 2.156 -2.267 -0.001 H11 MVN 17 MVN H7 H7 H 0 1 N N N 22.157 11.715 52.351 3.381 1.710 0.001 H7 MVN 18 MVN H101 H101 H 0 0 N N N 23.818 12.066 50.829 0.876 3.226 1.027 H101 MVN 19 MVN H102 H102 H 0 0 N N N 23.504 11.299 49.235 1.745 3.423 -0.514 H102 MVN 20 MVN H103 H103 H 0 0 N N N 23.315 13.075 49.431 0.009 3.029 -0.515 H103 MVN 21 # 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 MVN C1 C2 SING Y N 1 MVN C1 C5 DOUB Y N 2 MVN C2 C6 DOUB Y N 3 MVN C3 C4 DOUB Y N 4 MVN C3 C6 SING Y N 5 MVN C4 C5 SING Y N 6 MVN C4 C8 SING N N 7 MVN C5 N11 SING N N 8 MVN C6 CL1 SING N N 9 MVN C7 C8 DOUB N N 10 MVN C7 C9 SING N N 11 MVN C8 C10 SING N N 12 MVN C9 N11 SING N N 13 MVN C9 O12 DOUB N N 14 MVN C1 H1 SING N N 15 MVN C2 H2 SING N N 16 MVN C3 H3 SING N N 17 MVN N11 H11 SING N N 18 MVN C7 H7 SING N N 19 MVN C10 H101 SING N N 20 MVN C10 H102 SING N N 21 MVN C10 H103 SING N N 22 # 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 MVN SMILES ACDLabs 12.01 "Clc2ccc1c(C(=CC(=O)N1)C)c2" MVN InChI InChI 1.03 "InChI=1S/C10H8ClNO/c1-6-4-10(13)12-9-3-2-7(11)5-8(6)9/h2-5H,1H3,(H,12,13)" MVN InChIKey InChI 1.03 VQMIYHVFVPSLGB-UHFFFAOYSA-N MVN SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)Nc2ccc(Cl)cc12" MVN SMILES CACTVS 3.385 "CC1=CC(=O)Nc2ccc(Cl)cc12" MVN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1cc(cc2)Cl" MVN SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)Nc2c1cc(cc2)Cl" # 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 MVN "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-4-methylquinolin-2(1H)-one" MVN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-chloranyl-4-methyl-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 MVN "Create component" 2014-02-26 EBI MVN "Initial release" 2015-02-11 RCSB #