data_62L # _chem_comp.id 62L _chem_comp.name "4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N O4 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 319.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62L _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 4ZOK _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 62L C01 C1 C 0 1 Y N N 10.195 -0.600 20.596 -2.842 -1.525 0.320 C01 62L 1 62L C02 C2 C 0 1 Y N N 11.001 0.519 20.674 -2.293 -2.776 0.534 C02 62L 2 62L C03 C3 C 0 1 Y N N 11.163 1.166 21.887 -0.939 -2.907 0.783 C03 62L 3 62L C04 C4 C 0 1 Y N N 10.519 0.702 23.023 -0.130 -1.789 0.818 C04 62L 4 62L C05 C5 C 0 1 Y N N 9.710 -0.425 22.950 -0.678 -0.530 0.603 C05 62L 5 62L C06 C6 C 0 1 Y N N 9.548 -1.072 21.730 -2.039 -0.402 0.353 C06 62L 6 62L S07 S1 S 0 1 N N N 8.523 -2.512 21.584 -2.739 1.192 0.081 S07 62L 7 62L N08 N1 N 0 1 N N N 9.047 -0.904 24.115 0.137 0.604 0.637 N08 62L 8 62L C09 C7 C 0 1 Y N N 9.779 -1.510 25.178 1.483 0.502 0.310 C09 62L 9 62L C10 C8 C 0 1 Y N N 9.199 -1.634 26.436 1.867 0.151 -0.995 C10 62L 10 62L C11 C9 C 0 1 Y N N 11.071 -1.978 24.967 2.456 0.753 1.269 C11 62L 11 62L C12 C10 C 0 1 Y N N 11.775 -2.569 26.010 3.793 0.652 0.940 C12 62L 12 62L C13 C11 C 0 1 Y N N 11.193 -2.691 27.261 4.175 0.301 -0.345 C13 62L 13 62L C14 C12 C 0 1 Y N N 9.906 -2.221 27.475 3.225 0.053 -1.311 C14 62L 14 62L C15 C13 C 0 1 N N N 7.797 -1.126 26.692 0.846 -0.112 -2.023 C15 62L 15 62L O16 O1 O 0 1 N N N 7.392 -0.982 27.875 1.220 -0.435 -3.277 O16 62L 16 62L O17 O2 O 0 1 N N N 7.041 -0.835 25.728 -0.333 -0.038 -1.741 O17 62L 17 62L O18 O3 O 0 1 N N N 8.960 -3.561 22.467 -1.916 1.770 -0.923 O18 62L 18 62L C19 C14 C 0 1 N N N 13.182 -3.078 25.789 4.843 0.926 1.986 C19 62L 19 62L C20 C15 C 0 1 N N N 10.721 1.438 24.330 1.345 -1.932 1.089 C20 62L 20 62L O21 O4 O 0 1 N N N 7.190 -2.262 22.060 -4.115 0.933 -0.160 O21 62L 21 62L C22 C16 C 0 1 N N N 8.506 -3.057 19.896 -2.521 2.058 1.660 C22 62L 22 62L H1 H1 H 0 1 N N N 10.068 -1.108 19.652 -3.899 -1.427 0.122 H1 62L 23 62L H2 H2 H 0 1 N N N 11.503 0.888 19.792 -2.923 -3.653 0.507 H2 62L 24 62L H3 H3 H 0 1 N N N 11.796 2.039 21.949 -0.513 -3.886 0.951 H3 62L 25 62L H4 H4 H 0 1 N N N 8.054 -0.814 24.189 -0.237 1.462 0.891 H4 62L 26 62L H5 H5 H 0 1 N N N 11.528 -1.882 23.993 2.167 1.027 2.273 H5 62L 27 62L H6 H6 H 0 1 N N N 11.741 -3.152 28.069 5.224 0.224 -0.591 H6 62L 28 62L H7 H7 H 0 1 N N N 9.454 -2.312 28.452 3.529 -0.217 -2.312 H7 62L 29 62L H8 H8 H 0 1 N N N 6.503 -0.648 27.867 0.514 -0.598 -3.917 H8 62L 30 62L H9 H9 H 0 1 N N N 13.901 -2.274 26.004 5.088 -0.000 2.507 H9 62L 31 62L H10 H10 H 0 1 N N N 13.373 -3.929 26.459 5.739 1.320 1.506 H10 62L 32 62L H11 H11 H 0 1 N N N 13.295 -3.401 24.744 4.463 1.655 2.701 H11 62L 33 62L H12 H12 H 0 1 N N N 9.954 2.219 24.434 1.889 -1.942 0.145 H12 62L 34 62L H13 H13 H 0 1 N N N 10.637 0.729 25.167 1.686 -1.094 1.697 H13 62L 35 62L H14 H14 H 0 1 N N N 11.719 1.900 24.340 1.527 -2.865 1.623 H14 62L 36 62L H15 H15 H 0 1 N N N 7.870 -3.950 19.805 -1.459 2.116 1.899 H15 62L 37 62L H16 H16 H 0 1 N N N 8.107 -2.256 19.256 -2.931 3.065 1.581 H16 62L 38 62L H17 H17 H 0 1 N N N 9.531 -3.302 19.580 -3.042 1.514 2.448 H17 62L 39 # 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 62L C22 S07 SING N N 1 62L C01 C02 DOUB Y N 2 62L C01 C06 SING Y N 3 62L C02 C03 SING Y N 4 62L S07 C06 SING N N 5 62L S07 O21 DOUB N N 6 62L S07 O18 DOUB N N 7 62L C06 C05 DOUB Y N 8 62L C03 C04 DOUB Y N 9 62L C05 C04 SING Y N 10 62L C05 N08 SING N N 11 62L C04 C20 SING N N 12 62L N08 C09 SING N N 13 62L C11 C09 DOUB Y N 14 62L C11 C12 SING Y N 15 62L C09 C10 SING Y N 16 62L O17 C15 DOUB N N 17 62L C19 C12 SING N N 18 62L C12 C13 DOUB Y N 19 62L C10 C15 SING N N 20 62L C10 C14 DOUB Y N 21 62L C15 O16 SING N N 22 62L C13 C14 SING Y N 23 62L C01 H1 SING N N 24 62L C02 H2 SING N N 25 62L C03 H3 SING N N 26 62L N08 H4 SING N N 27 62L C11 H5 SING N N 28 62L C13 H6 SING N N 29 62L C14 H7 SING N N 30 62L O16 H8 SING N N 31 62L C19 H9 SING N N 32 62L C19 H10 SING N N 33 62L C19 H11 SING N N 34 62L C20 H12 SING N N 35 62L C20 H13 SING N N 36 62L C20 H14 SING N N 37 62L C22 H15 SING N N 38 62L C22 H16 SING N N 39 62L C22 H17 SING N N 40 # 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 62L SMILES ACDLabs 12.01 "c2ccc(C)c(Nc1c(C(O)=O)ccc(c1)C)c2S(=O)(=O)C" 62L InChI InChI 1.03 "InChI=1S/C16H17NO4S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)22(3,20)21/h4-9,17H,1-3H3,(H,18,19)" 62L InChIKey InChI 1.03 ATXRRHMCJFBFND-UHFFFAOYSA-N 62L SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O)c1" 62L SMILES CACTVS 3.385 "Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O)c1" 62L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)Nc2c(cccc2S(=O)(=O)C)C)C(=O)O" 62L SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)Nc2c(cccc2S(=O)(=O)C)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 62L "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid" 62L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-methyl-2-[(2-methyl-6-methylsulfonyl-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 62L "Create component" 2015-05-06 RCSB 62L "Initial release" 2016-05-11 RCSB #