data_1JH # _chem_comp.id 1JH _chem_comp.name "2-{[(4-methylphenyl)sulfonyl]amino}-5-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 1JH _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 4J08 _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 1JH C1 C1 C 0 1 Y N N -27.658 48.868 55.832 -3.312 -1.404 0.812 C1 BI 1 1JH C2 C2 C 0 1 Y N N -28.059 48.881 54.467 -3.013 -2.674 1.266 C2 BI 2 1JH C3 C3 C 0 1 Y N N -27.893 50.051 53.666 -2.092 -3.452 0.588 C3 BI 3 1JH C4 C4 C 0 1 Y N N -27.306 51.221 54.250 -1.473 -2.959 -0.545 C4 BI 4 1JH C5 C5 C 0 1 Y N N -26.900 51.218 55.619 -1.773 -1.688 -1.000 C5 BI 5 1JH C6 C6 C 0 1 Y N N -27.077 50.033 56.403 -2.693 -0.911 -0.321 C6 BI 6 1JH S7 S7 S 0 1 N N N -26.585 50.012 58.127 -3.080 0.706 -0.905 S7 BI 7 1JH O8 O8 O 0 1 N N N -26.491 51.405 58.556 -2.761 0.720 -2.289 O8 BI 8 1JH O9 O9 O 0 1 N N N -27.578 49.163 58.785 -4.373 1.015 -0.402 O9 BI 9 1JH N10 N10 N 0 1 N N N -25.057 49.176 58.196 -2.030 1.756 -0.172 N10 BI 10 1JH C11 C11 C 0 1 Y N N -23.840 49.733 57.579 -0.661 1.628 -0.380 C11 BI 11 1JH C12 C12 C 0 1 Y N N -22.988 48.927 56.723 0.237 1.898 0.664 C12 BI 12 1JH C13 C13 C 0 1 Y N N -21.825 49.505 56.142 1.612 1.760 0.446 C13 BI 13 1JH C14 C14 C 0 1 Y N N -21.473 50.857 56.386 2.075 1.360 -0.793 C14 BI 14 1JH C15 C15 C 0 1 Y N N -22.308 51.647 57.237 1.180 1.095 -1.823 C15 BI 15 1JH C16 C16 C 0 1 Y N N -23.476 51.089 57.824 -0.178 1.227 -1.619 C16 BI 16 1JH C17 C17 C 0 1 N N N -23.325 47.532 56.460 -0.264 2.324 1.982 C17 BI 17 1JH O18 O18 O 0 1 N N N -22.327 46.826 55.874 -1.459 2.443 2.168 O18 BI 18 1JH O19 O19 O 0 1 N N N -24.400 47.027 56.747 0.602 2.582 2.982 O19 BI 19 1JH O20 O20 O 0 1 N N N -20.308 51.241 55.741 3.411 1.226 -1.005 O20 BI 20 1JH C21 C21 C 0 1 Y N N -20.449 52.352 54.795 4.027 0.117 -0.517 C21 BI 21 1JH C22 C22 C 0 1 Y N N -21.642 52.533 53.986 5.370 -0.106 -0.783 C22 BI 22 1JH C23 C23 C 0 1 Y N N -21.728 53.632 53.070 5.993 -1.234 -0.286 C23 BI 23 1JH C24 C24 C 0 1 Y N N -20.626 54.559 52.950 5.279 -2.141 0.475 C24 BI 24 1JH C25 C25 C 0 1 Y N N -19.441 54.386 53.748 3.940 -1.921 0.742 C25 BI 25 1JH C26 C26 C 0 1 Y N N -19.353 53.287 54.667 3.314 -0.792 0.252 C26 BI 26 1JH C28 C28 C 0 1 N N N -28.326 50.047 52.225 -1.765 -4.837 1.084 C28 BI 27 1JH H1 H1 H 0 1 N N N -27.794 47.979 56.430 -4.034 -0.798 1.339 H1 BI 28 1JH H2 H2 H 0 1 N N N -28.495 47.994 54.031 -3.497 -3.059 2.151 H2 BI 29 1JH H3 H3 H 0 1 N N N -27.170 52.110 53.651 -0.753 -3.566 -1.075 H3 BI 30 1JH H4 H4 H 0 1 N N N -26.463 52.102 56.059 -1.289 -1.303 -1.885 H4 BI 31 1JH H5 H5 H 0 1 N N N -25.205 48.284 57.769 -2.370 2.461 0.401 H5 BI 32 1JH H6 H6 H 0 1 N N N -21.198 48.902 55.502 2.309 1.966 1.244 H6 BI 33 1JH H7 H7 H 0 1 N N N -22.049 52.677 57.435 1.549 0.784 -2.789 H7 BI 34 1JH H8 H8 H 0 1 N N N -24.095 51.700 58.464 -0.867 1.015 -2.423 H8 BI 35 1JH H9 H9 H 0 1 N N N -24.397 46.111 56.497 0.225 2.859 3.828 H9 BI 36 1JH H10 H10 H 0 1 N N N -22.465 51.839 54.075 5.928 0.602 -1.378 H10 BI 37 1JH H11 H11 H 0 1 N N N -22.616 53.767 52.470 7.039 -1.408 -0.492 H11 BI 38 1JH H12 H12 H 0 1 N N N -20.692 55.386 52.258 5.768 -3.023 0.862 H12 BI 39 1JH H13 H13 H 0 1 N N N -18.620 55.081 53.656 3.385 -2.631 1.336 H13 BI 40 1JH H14 H14 H 0 1 N N N -18.464 53.158 55.266 2.268 -0.620 0.460 H14 BI 41 1JH H15 H15 H 0 1 N N N -27.490 49.717 51.591 -0.931 -4.784 1.784 H15 BI 42 1JH H16 H16 H 0 1 N N N -29.175 49.359 52.099 -2.636 -5.258 1.586 H16 BI 43 1JH H17 H17 H 0 1 N N N -28.630 51.062 51.931 -1.491 -5.469 0.240 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 1JH C28 C3 SING N N 1 1JH C24 C23 DOUB Y N 2 1JH C24 C25 SING Y N 3 1JH C23 C22 SING Y N 4 1JH C3 C4 DOUB Y N 5 1JH C3 C2 SING Y N 6 1JH C25 C26 DOUB Y N 7 1JH C22 C21 DOUB Y N 8 1JH C4 C5 SING Y N 9 1JH C2 C1 DOUB Y N 10 1JH C26 C21 SING Y N 11 1JH C21 O20 SING N N 12 1JH C5 C6 DOUB Y N 13 1JH O20 C14 SING N N 14 1JH C1 C6 SING Y N 15 1JH O18 C17 DOUB N N 16 1JH C13 C14 DOUB Y N 17 1JH C13 C12 SING Y N 18 1JH C14 C15 SING Y N 19 1JH C6 S7 SING N N 20 1JH C17 C12 SING N N 21 1JH C17 O19 SING N N 22 1JH C12 C11 DOUB Y N 23 1JH C15 C16 DOUB Y N 24 1JH C11 C16 SING Y N 25 1JH C11 N10 SING N N 26 1JH S7 N10 SING N N 27 1JH S7 O8 DOUB N N 28 1JH S7 O9 DOUB N N 29 1JH C1 H1 SING N N 30 1JH C2 H2 SING N N 31 1JH C4 H3 SING N N 32 1JH C5 H4 SING N N 33 1JH N10 H5 SING N N 34 1JH C13 H6 SING N N 35 1JH C15 H7 SING N N 36 1JH C16 H8 SING N N 37 1JH O19 H9 SING N N 38 1JH C22 H10 SING N N 39 1JH C23 H11 SING N N 40 1JH C24 H12 SING N N 41 1JH C25 H13 SING N N 42 1JH C26 H14 SING N N 43 1JH C28 H15 SING N N 44 1JH C28 H16 SING N N 45 1JH C28 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 1JH SMILES ACDLabs 12.01 "O=S(=O)(Nc2ccc(Oc1ccccc1)cc2C(=O)O)c3ccc(cc3)C" 1JH InChI InChI 1.03 "InChI=1S/C20H17NO5S/c1-14-7-10-17(11-8-14)27(24,25)21-19-12-9-16(13-18(19)20(22)23)26-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23)" 1JH InChIKey InChI 1.03 KFQWZEYUSVKRBI-UHFFFAOYSA-N 1JH SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(O)=O" 1JH SMILES CACTVS 3.370 "Cc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(O)=O" 1JH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)Oc3ccccc3" 1JH SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=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 1JH "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid" 1JH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-methylphenyl)sulfonylamino]-5-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 1JH "Create component" 2013-02-15 RCSB 1JH "Initial release" 2013-04-17 RCSB #