data_5M8 # _chem_comp.id 5M8 _chem_comp.name "6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-22 _chem_comp.pdbx_modified_date 2016-03-04 _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 297.736 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5M8 _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 5EDB _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 5M8 C5 C1 C 0 1 Y N N 6.250 8.040 19.130 1.161 -2.482 0.019 C5 5M8 1 5M8 C6 C2 C 0 1 Y N N 5.789 7.745 21.463 -1.094 -1.955 -0.010 C6 5M8 2 5M8 C7 C3 C 0 1 N N N 4.636 7.233 17.344 2.960 -0.751 0.028 C7 5M8 3 5M8 C8 C4 C 0 1 Y N N 3.769 6.666 22.203 -1.865 0.358 -0.033 C8 5M8 4 5M8 C17 C5 C 0 1 Y N N 2.790 4.844 19.566 1.561 1.851 -1.098 C17 5M8 5 5M8 C20 C6 C 0 1 Y N N 1.604 4.159 19.323 1.878 3.194 -1.098 C20 5M8 6 5M8 C21 C7 C 0 1 Y N N 0.506 4.841 18.826 1.535 3.989 -0.019 C21 5M8 7 5M8 C1 C8 C 0 1 Y N N 5.024 7.370 18.753 1.536 -1.129 0.015 C1 5M8 8 5M8 C2 C9 C 0 1 Y N N 4.195 6.925 19.753 0.539 -0.140 -0.003 C2 5M8 9 5M8 C3 C10 C 0 1 Y N N 4.547 7.090 21.121 -0.812 -0.567 -0.015 C3 5M8 10 5M8 N4 N1 N 0 1 Y N N 6.595 8.193 20.428 -0.096 -2.846 0.007 N4 5M8 11 5M8 C9 C11 C 0 1 Y N N 2.909 6.250 19.425 0.887 1.297 -0.008 C9 5M8 12 5M8 O10 O1 O 0 1 N N N 4.115 8.087 16.638 3.559 -0.602 -1.019 O10 5M8 13 5M8 C11 C12 C 0 1 Y N N 6.147 7.910 22.813 -2.434 -2.377 -0.022 C11 5M8 14 5M8 C12 C13 C 0 1 Y N N 4.180 6.840 23.524 -3.154 -0.089 -0.044 C12 5M8 15 5M8 O13 O2 O 0 1 N N N 4.797 5.989 16.856 3.598 -0.571 1.201 O13 5M8 16 5M8 C14 C14 C 0 1 Y N N 5.391 7.492 23.834 -3.435 -1.454 -0.040 C14 5M8 17 5M8 CL1 CL1 CL 0 0 N N N 3.251 6.273 24.800 -4.458 1.056 -0.065 CL15 5M8 18 5M8 C16 C15 C 0 1 N N N 7.110 8.531 17.987 2.233 -3.541 0.032 C16 5M8 19 5M8 C18 C16 C 0 1 Y N N 1.746 6.928 18.959 0.544 2.105 1.078 C18 5M8 20 5M8 C19 C17 C 0 1 Y N N 0.575 6.227 18.649 0.872 3.445 1.067 C19 5M8 21 5M8 H1 H1 H 0 1 N N N 2.820 6.189 22.009 -1.658 1.418 -0.037 H1 5M8 22 5M8 H2 H2 H 0 1 N N N 3.658 4.281 19.875 1.829 1.232 -1.941 H2 5M8 23 5M8 H3 H3 H 0 1 N N N 1.540 3.099 19.521 2.396 3.625 -1.942 H3 5M8 24 5M8 H4 H4 H 0 1 N N N -0.398 4.306 18.576 1.786 5.039 -0.024 H4 5M8 25 5M8 H5 H5 H 0 1 N N N 7.083 8.401 23.037 -2.670 -3.431 -0.019 H5 5M8 26 5M8 H6 H6 H 0 1 N N N 4.458 5.950 15.969 4.532 -0.323 1.159 H6 5M8 27 5M8 H7 H7 H 0 1 N N N 5.697 7.648 24.858 -4.463 -1.785 -0.049 H7 5M8 28 5M8 H8 H8 H 0 1 N N N 8.016 9.008 18.388 2.501 -3.799 -0.993 H8 5M8 29 5M8 H9 H9 H 0 1 N N N 7.395 7.680 17.351 3.111 -3.163 0.554 H9 5M8 30 5M8 H10 H10 H 0 1 N N N 6.544 9.262 17.390 1.860 -4.429 0.544 H10 5M8 31 5M8 H11 H11 H 0 1 N N N 1.768 8.002 18.843 0.023 1.682 1.924 H11 5M8 32 5M8 H12 H12 H 0 1 N N N -0.284 6.761 18.270 0.608 4.071 1.906 H12 5M8 33 # 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 5M8 O10 C7 DOUB N N 1 5M8 O13 C7 SING N N 2 5M8 C7 C1 SING N N 3 5M8 C16 C5 SING N N 4 5M8 C19 C21 DOUB Y N 5 5M8 C19 C18 SING Y N 6 5M8 C1 C5 DOUB Y N 7 5M8 C1 C2 SING Y N 8 5M8 C21 C20 SING Y N 9 5M8 C18 C9 DOUB Y N 10 5M8 C5 N4 SING Y N 11 5M8 C20 C17 DOUB Y N 12 5M8 C9 C17 SING Y N 13 5M8 C9 C2 SING N N 14 5M8 C2 C3 DOUB Y N 15 5M8 N4 C6 DOUB Y N 16 5M8 C3 C6 SING Y N 17 5M8 C3 C8 SING Y N 18 5M8 C6 C11 SING Y N 19 5M8 C8 C12 DOUB Y N 20 5M8 C11 C14 DOUB Y N 21 5M8 C12 C14 SING Y N 22 5M8 C12 CL1 SING N N 23 5M8 C8 H1 SING N N 24 5M8 C17 H2 SING N N 25 5M8 C20 H3 SING N N 26 5M8 C21 H4 SING N N 27 5M8 C11 H5 SING N N 28 5M8 O13 H6 SING N N 29 5M8 C14 H7 SING N N 30 5M8 C16 H8 SING N N 31 5M8 C16 H9 SING N N 32 5M8 C16 H10 SING N N 33 5M8 C18 H11 SING N N 34 5M8 C19 H12 SING N N 35 # 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 5M8 InChI InChI 1.03 "InChI=1S/C17H12ClNO2/c1-10-15(17(20)21)16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-10/h2-9H,1H3,(H,20,21)" 5M8 InChIKey InChI 1.03 DTGFDMHLQGULMA-UHFFFAOYSA-N 5M8 SMILES_CANONICAL CACTVS 3.385 "Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O" 5M8 SMILES CACTVS 3.385 "Cc1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O" 5M8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O" 5M8 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O" # 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 5M8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5M8 "Create component" 2015-10-22 EBI 5M8 "Initial release" 2016-03-09 RCSB #