data_61L # _chem_comp.id 61L _chem_comp.name "4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-06 _chem_comp.pdbx_modified_date 2016-05-06 _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 287.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 61L _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 4ZOJ _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 61L C01 C1 C 0 1 Y N N 71.225 54.672 -31.819 -2.266 -1.762 0.767 C01 61L 1 61L C02 C2 C 0 1 Y N N 71.029 55.881 -31.173 -3.550 -1.299 0.551 C02 61L 2 61L C03 C3 C 0 1 Y N N 69.742 56.359 -30.967 -3.772 -0.233 -0.301 C03 61L 3 61L C04 C4 C 0 1 Y N N 68.643 55.638 -31.406 -2.709 0.377 -0.943 C04 61L 4 61L C05 C5 C 0 1 Y N N 68.833 54.422 -32.066 -1.417 -0.081 -0.733 C05 61L 5 61L C06 C6 C 0 1 Y N N 70.131 53.942 -32.256 -1.193 -1.153 0.132 C06 61L 6 61L S07 S1 S 0 1 N N N 70.420 52.395 -33.066 0.445 -1.741 0.405 S07 61L 7 61L N08 N1 N 0 1 N N N 67.735 53.634 -32.520 -0.340 0.534 -1.382 N08 61L 8 61L C09 C7 C 0 1 Y N N 66.896 53.988 -33.627 0.923 0.510 -0.807 C09 61L 9 61L C10 C8 C 0 1 Y N N 65.961 53.070 -34.094 1.185 1.256 0.354 C10 61L 10 61L C11 C9 C 0 1 Y N N 66.982 55.225 -34.254 1.934 -0.257 -1.373 C11 61L 11 61L C12 C10 C 0 1 Y N N 66.138 55.533 -35.312 3.188 -0.279 -0.799 C12 61L 12 61L C13 C11 C 0 1 Y N N 65.208 54.619 -35.770 3.451 0.460 0.343 C13 61L 13 61L C14 C12 C 0 1 Y N N 65.123 53.382 -35.158 2.461 1.222 0.923 C14 61L 14 61L C15 C13 C 0 1 N N N 65.848 51.712 -33.431 0.121 2.069 0.968 C15 61L 15 61L O16 O1 O 0 1 N N N 64.710 51.216 -33.234 -0.953 2.185 0.412 O16 61L 16 61L O17 O2 O 0 1 N N N 66.883 51.082 -33.062 0.339 2.684 2.147 O17 61L 17 61L C18 C14 C 0 1 N N N 72.080 51.869 -32.713 0.200 -3.105 1.575 C18 61L 18 61L C19 C15 C 0 1 N N N 66.228 56.881 -35.973 4.280 -1.113 -1.419 C19 61L 19 61L C20 C16 C 0 1 N N N 67.269 56.215 -31.138 -2.956 1.538 -1.871 C20 61L 20 61L H1 H1 H 0 1 N N N 72.226 54.300 -31.982 -2.097 -2.595 1.433 H1 61L 21 61L H2 H2 H 0 1 N N N 71.878 56.453 -30.829 -4.384 -1.772 1.050 H2 61L 22 61L H3 H3 H 0 1 N N N 69.596 57.301 -30.460 -4.777 0.124 -0.466 H3 61L 23 61L H4 H4 H 0 1 N N N 67.538 52.781 -32.036 -0.477 0.977 -2.234 H4 61L 24 61L H5 H5 H 0 1 N N N 67.708 55.950 -33.917 1.737 -0.836 -2.263 H5 61L 25 61L H6 H6 H 0 1 N N N 64.556 54.868 -36.595 4.437 0.435 0.784 H6 61L 26 61L H7 H7 H 0 1 N N N 64.404 52.656 -35.508 2.672 1.796 1.813 H7 61L 27 61L H8 H8 H 0 1 N N N 66.627 50.261 -32.658 -0.389 3.207 2.511 H8 61L 28 61L H9 H9 H 0 1 N N N 72.274 50.907 -33.211 -0.266 -2.725 2.484 H9 61L 29 61L H10 H10 H 0 1 N N N 72.790 52.623 -33.083 -0.446 -3.859 1.124 H10 61L 30 61L H11 H11 H 0 1 N N N 72.204 51.751 -31.626 1.163 -3.552 1.820 H11 61L 31 61L H12 H12 H 0 1 N N N 65.551 57.584 -35.466 4.824 -0.515 -2.150 H12 61L 32 61L H13 H13 H 0 1 N N N 67.261 57.254 -35.906 4.967 -1.449 -0.641 H13 61L 33 61L H14 H14 H 0 1 N N N 65.938 56.791 -37.030 3.840 -1.979 -1.913 H14 61L 34 61L H15 H15 H 0 1 N N N 66.903 55.855 -30.165 -2.913 2.470 -1.307 H15 61L 35 61L H16 H16 H 0 1 N N N 67.329 57.313 -31.123 -2.193 1.549 -2.649 H16 61L 36 61L H17 H17 H 0 1 N N N 66.577 55.896 -31.931 -3.940 1.435 -2.329 H17 61L 37 # 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 61L C19 C12 SING N N 1 61L C13 C12 DOUB Y N 2 61L C13 C14 SING Y N 3 61L C12 C11 SING Y N 4 61L C14 C10 DOUB Y N 5 61L C11 C09 DOUB Y N 6 61L C10 C09 SING Y N 7 61L C10 C15 SING N N 8 61L C09 N08 SING N N 9 61L C15 O16 DOUB N N 10 61L C15 O17 SING N N 11 61L S07 C18 SING N N 12 61L S07 C06 SING N N 13 61L N08 C05 SING N N 14 61L C06 C05 DOUB Y N 15 61L C06 C01 SING Y N 16 61L C05 C04 SING Y N 17 61L C01 C02 DOUB Y N 18 61L C04 C20 SING N N 19 61L C04 C03 DOUB Y N 20 61L C02 C03 SING Y N 21 61L C01 H1 SING N N 22 61L C02 H2 SING N N 23 61L C03 H3 SING N N 24 61L N08 H4 SING N N 25 61L C11 H5 SING N N 26 61L C13 H6 SING N N 27 61L C14 H7 SING N N 28 61L O17 H8 SING N N 29 61L C18 H9 SING N N 30 61L C18 H10 SING N N 31 61L C18 H11 SING N N 32 61L C19 H12 SING N N 33 61L C19 H13 SING N N 34 61L C19 H14 SING N N 35 61L C20 H15 SING N N 36 61L C20 H16 SING N N 37 61L C20 H17 SING N N 38 # 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 61L SMILES ACDLabs 12.01 "c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C" 61L InChI InChI 1.03 "InChI=1S/C16H17NO2S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)20-3/h4-9,17H,1-3H3,(H,18,19)" 61L InChIKey InChI 1.03 WXFNVVGSUPMXIF-UHFFFAOYSA-N 61L SMILES_CANONICAL CACTVS 3.385 "CSc1cccc(C)c1Nc2cc(C)ccc2C(O)=O" 61L SMILES CACTVS 3.385 "CSc1cccc(C)c1Nc2cc(C)ccc2C(O)=O" 61L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)Nc2c(cccc2SC)C)C(=O)O" 61L SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)Nc2c(cccc2SC)C)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 61L "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid" 61L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-methyl-2-[(2-methyl-6-methylsulfanyl-phenyl)amino]benzoic 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 61L "Create component" 2015-05-06 RCSB 61L "Initial release" 2016-05-11 RCSB #