data_1JL # _chem_comp.id 1JL _chem_comp.name "2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-15 _chem_comp.pdbx_modified_date 2013-04-12 _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 383.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JL _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 4J0A _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 1JL C1 C1 C 0 1 Y N N -27.039 51.533 55.348 3.779 -0.722 0.582 C1 BI 1 1JL C2 C2 C 0 1 Y N N -27.429 51.553 53.992 4.560 -1.266 -0.420 C2 BI 2 1JL C3 C3 C 0 1 Y N N -28.033 50.401 53.405 3.993 -2.106 -1.361 C3 BI 3 1JL C4 C4 C 0 1 Y N N -28.241 49.231 54.196 2.644 -2.402 -1.298 C4 BI 4 1JL C5 C5 C 0 1 Y N N -27.852 49.204 55.553 1.863 -1.858 -0.296 C5 BI 5 1JL C6 C6 C 0 1 Y N N -27.252 50.357 56.120 2.430 -1.018 0.644 C6 BI 6 1JL S7 S7 S 0 1 N N N -26.758 50.330 57.822 1.436 -0.330 1.925 S7 BI 7 1JL O8 O8 O 0 1 N N N -27.676 49.420 58.519 0.317 -1.194 2.073 O8 BI 8 1JL O9 O9 O 0 1 N N N -26.731 51.740 58.251 2.319 -0.013 2.993 O9 BI 9 1JL N10 N10 N 0 1 N N N -25.118 49.648 57.858 0.843 1.111 1.366 N10 BI 10 1JL C11 C11 C 0 1 Y N N -23.987 50.044 56.962 0.029 1.138 0.240 C11 BI 11 1JL C12 C12 C 0 1 Y N N -23.154 49.027 56.333 0.118 2.204 -0.672 C12 BI 12 1JL C13 C13 C 0 1 Y N N -22.073 49.397 55.485 -0.707 2.219 -1.802 C13 BI 13 1JL C14 C14 C 0 1 Y N N -21.780 50.738 55.239 -1.592 1.202 -2.017 C14 BI 14 1JL C15 C15 C 0 1 Y N N -22.566 51.760 55.833 -1.684 0.144 -1.117 C15 BI 15 1JL C16 C16 C 0 1 Y N N -23.672 51.423 56.699 -0.871 0.109 0.006 C16 BI 16 1JL C17 C17 C 0 1 N N N -23.402 47.608 56.553 1.071 3.298 -0.438 C17 BI 17 1JL O18 O18 O 0 1 N N N -24.511 47.108 56.717 1.153 4.319 -1.315 O18 BI 18 1JL O19 O19 O 0 1 N N N -22.270 46.862 56.549 1.786 3.283 0.545 O19 BI 19 1JL O20 O20 O 0 1 N N N -22.299 53.114 55.615 -2.568 -0.860 -1.342 O20 BI 20 1JL C21 C21 C 0 1 Y N N -21.474 53.566 54.542 -3.719 -0.870 -0.620 C21 BI 21 1JL C22 C22 C 0 1 Y N N -21.956 53.854 53.227 -4.690 -1.828 -0.873 C22 BI 22 1JL C23 C23 C 0 1 Y N N -21.053 54.303 52.219 -5.857 -1.840 -0.134 C23 BI 23 1JL C24 C24 C 0 1 Y N N -19.666 54.465 52.509 -6.058 -0.897 0.857 C24 BI 24 1JL C25 C25 C 0 1 Y N N -19.178 54.185 53.811 -5.093 0.059 1.111 C25 BI 25 1JL C26 C26 C 0 1 Y N N -20.073 53.735 54.828 -3.924 0.075 0.375 C26 BI 26 1JL C27 C27 C 0 1 N N N -28.444 50.427 51.972 4.844 -2.698 -2.454 C27 BI 27 1JL H1 H1 H 0 1 N N N -26.583 52.403 55.796 4.223 -0.069 1.319 H1 BI 28 1JL H2 H2 H 0 1 N N N -27.270 52.441 53.398 5.614 -1.035 -0.469 H2 BI 29 1JL H3 H3 H 0 1 N N N -28.700 48.359 53.753 2.200 -3.057 -2.033 H3 BI 30 1JL H4 H4 H 0 1 N N N -28.009 48.318 56.150 0.809 -2.089 -0.247 H4 BI 31 1JL H5 H5 H 0 1 N N N -25.238 48.666 57.712 1.063 1.937 1.824 H5 BI 32 1JL H6 H6 H 0 1 N N N -21.470 48.628 55.025 -0.643 3.036 -2.505 H6 BI 33 1JL H7 H7 H 0 1 N N N -20.953 51.000 54.595 -2.226 1.219 -2.892 H7 BI 34 1JL H8 H8 H 0 1 N N N -24.263 52.207 57.149 -0.945 -0.714 0.702 H8 BI 35 1JL H9 H9 H 0 1 N N N -24.422 46.169 56.831 1.795 5.016 -1.119 H9 BI 36 1JL H10 H10 H 0 1 N N N -23.004 53.731 52.997 -4.534 -2.565 -1.648 H10 BI 37 1JL H11 H11 H 0 1 N N N -21.422 54.522 51.228 -6.613 -2.586 -0.331 H11 BI 38 1JL H12 H12 H 0 1 N N N -18.988 54.800 51.738 -6.971 -0.908 1.434 H12 BI 39 1JL H13 H13 H 0 1 N N N -18.129 54.312 54.033 -5.253 0.795 1.885 H13 BI 40 1JL H14 H14 H 0 1 N N N -19.697 53.520 55.817 -3.168 0.819 0.577 H14 BI 41 1JL H15 H15 H 0 1 N N N -27.609 50.082 51.344 5.255 -3.651 -2.118 H15 BI 42 1JL H16 H16 H 0 1 N N N -29.310 49.764 51.827 4.235 -2.859 -3.343 H16 BI 43 1JL H17 H17 H 0 1 N N N -28.716 51.454 51.687 5.659 -2.014 -2.690 H17 BI 44 # 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 1JL C27 C3 SING N N 1 1JL C23 C24 DOUB Y N 2 1JL C23 C22 SING Y N 3 1JL C24 C25 SING Y N 4 1JL C22 C21 DOUB Y N 5 1JL C3 C2 DOUB Y N 6 1JL C3 C4 SING Y N 7 1JL C25 C26 DOUB Y N 8 1JL C2 C1 SING Y N 9 1JL C4 C5 DOUB Y N 10 1JL C21 C26 SING Y N 11 1JL C21 O20 SING N N 12 1JL C14 C13 DOUB Y N 13 1JL C14 C15 SING Y N 14 1JL C1 C6 DOUB Y N 15 1JL C13 C12 SING Y N 16 1JL C5 C6 SING Y N 17 1JL O20 C15 SING N N 18 1JL C15 C16 DOUB Y N 19 1JL C6 S7 SING N N 20 1JL C12 C17 SING N N 21 1JL C12 C11 DOUB Y N 22 1JL O19 C17 DOUB N N 23 1JL C17 O18 SING N N 24 1JL C16 C11 SING Y N 25 1JL C11 N10 SING N N 26 1JL S7 N10 SING N N 27 1JL S7 O9 DOUB N N 28 1JL S7 O8 DOUB N N 29 1JL C1 H1 SING N N 30 1JL C2 H2 SING N N 31 1JL C4 H3 SING N N 32 1JL C5 H4 SING N N 33 1JL N10 H5 SING N N 34 1JL C13 H6 SING N N 35 1JL C14 H7 SING N N 36 1JL C16 H8 SING N N 37 1JL O18 H9 SING N N 38 1JL C22 H10 SING N N 39 1JL C23 H11 SING N N 40 1JL C24 H12 SING N N 41 1JL C25 H13 SING N N 42 1JL C26 H14 SING N N 43 1JL C27 H15 SING N N 44 1JL C27 H16 SING N N 45 1JL C27 H17 SING N N 46 # 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 1JL SMILES ACDLabs 12.01 "O=S(=O)(Nc2cc(Oc1ccccc1)ccc2C(=O)O)c3ccc(cc3)C" 1JL InChI InChI 1.03 "InChI=1S/C20H17NO5S/c1-14-7-10-17(11-8-14)27(24,25)21-19-13-16(9-12-18(19)20(22)23)26-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23)" 1JL InChIKey InChI 1.03 JLEWSFZFGVKGLO-UHFFFAOYSA-N 1JL SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(O)=O" 1JL SMILES CACTVS 3.370 "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(O)=O" 1JL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C(=O)O)Oc3ccccc3" 1JL SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C(=O)O)Oc3ccccc3" # 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 1JL "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid" 1JL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-methylphenyl)sulfonylamino]-4-phenoxy-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 1JL "Create component" 2013-02-15 RCSB 1JL "Initial release" 2013-04-17 RCSB #