data_6Q7 # _chem_comp.id 6Q7 _chem_comp.name "4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-20 _chem_comp.pdbx_modified_date 2016-06-17 _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 474.571 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Q7 _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 5K13 _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 6Q7 C4 C1 C 0 1 Y N N 50.890 -8.595 10.176 -4.008 2.131 -0.097 C4 6Q7 1 6Q7 C5 C2 C 0 1 Y N N 49.741 -6.097 10.326 -5.902 0.100 0.085 C5 6Q7 2 6Q7 C6 C3 C 0 1 Y N N 50.157 -8.115 9.107 -5.347 2.444 -0.148 C6 6Q7 3 6Q7 C7 C4 C 0 1 Y N N 53.374 -9.354 18.493 2.523 -3.895 0.610 C7 6Q7 4 6Q7 C8 C5 C 0 1 Y N N 55.446 -10.196 14.065 1.621 2.301 0.794 C8 6Q7 5 6Q7 C10 C6 C 0 1 Y N N 56.460 -11.140 14.159 2.890 2.843 0.746 C10 6Q7 6 6Q7 C13 C7 C 0 1 Y N N 51.706 -8.040 13.808 -1.624 -0.825 0.235 C13 6Q7 7 6Q7 C15 C8 C 0 1 Y N N 52.887 -9.059 15.819 0.706 -1.820 0.367 C15 6Q7 8 6Q7 C17 C9 C 0 1 Y N N 53.204 -10.497 17.729 1.261 -4.141 0.099 C17 6Q7 9 6Q7 C20 C10 C 0 1 Y N N 51.791 -8.349 12.428 -2.164 0.465 0.095 C20 6Q7 10 6Q7 C21 C11 C 0 1 Y N N 52.604 -8.891 14.420 -0.265 -0.711 0.237 C21 6Q7 11 6Q7 C22 C12 C 0 1 N N N 48.754 -6.339 8.051 -7.741 1.765 -0.114 C22 6Q7 12 6Q7 C24 C13 C 0 1 N N N 54.668 -12.339 18.570 -0.325 -6.005 0.495 C24 6Q7 13 6Q7 C26 C14 C 0 1 N N N 57.453 -14.065 15.471 5.393 4.159 -1.473 C26 6Q7 14 6Q7 C1 C15 C 0 1 Y N N 53.304 -8.083 17.955 2.879 -2.618 1.005 C1 6Q7 15 6Q7 C2 C16 C 0 1 Y N N 53.052 -7.934 16.605 1.978 -1.579 0.886 C2 6Q7 16 6Q7 C3 C17 C 0 1 Y N N 50.474 -6.567 11.404 -4.562 -0.210 0.142 C3 6Q7 17 6Q7 C9 C18 C 0 1 Y N N 54.025 -11.854 13.025 2.304 0.580 -0.739 C9 6Q7 18 6Q7 C11 C19 C 0 1 Y N N 55.038 -12.791 13.095 3.568 1.132 -0.790 C11 6Q7 19 6Q7 C12 C20 C 0 1 Y N N 52.949 -10.331 16.375 0.351 -3.111 -0.025 C12 6Q7 20 6Q7 C14 C21 C 0 1 Y N N 51.037 -7.824 11.320 -3.607 0.802 0.046 C14 6Q7 21 6Q7 C16 C22 C 0 1 Y N N 49.578 -6.863 9.185 -6.305 1.431 -0.058 C16 6Q7 22 6Q7 C18 C23 C 0 1 Y N N 54.237 -10.570 13.500 1.323 1.167 0.051 C18 6Q7 23 6Q7 C19 C24 C 0 1 Y N N 56.239 -12.411 13.665 3.863 2.259 -0.045 C19 6Q7 24 6Q7 C23 C25 C 0 1 N N N 52.645 -11.826 19.771 0.517 -5.537 -1.810 C23 6Q7 25 6Q7 C25 C26 C 0 1 N N N 52.477 -12.919 17.616 2.058 -6.482 -0.085 C25 6Q7 26 6Q7 C27 C27 C 0 1 N N N 53.253 -11.866 18.383 0.879 -5.536 -0.324 C27 6Q7 27 6Q7 N28 N1 N 0 1 Y N N 52.687 -9.322 12.224 -1.168 1.325 0.016 N28 6Q7 28 6Q7 N29 N2 N 0 1 Y N N 53.182 -9.636 13.424 0.037 0.615 0.097 N29 6Q7 29 6Q7 O30 O1 O 0 1 N N N 48.374 -5.140 8.126 -8.665 0.788 -0.027 O30 6Q7 30 6Q7 O31 O2 O 0 1 N N N 57.181 -14.791 13.029 6.319 1.871 -0.462 O31 6Q7 31 6Q7 O32 O3 O 0 1 N N N 58.780 -12.871 13.518 5.622 3.630 1.132 O32 6Q7 32 6Q7 O33 O4 O 0 1 N N N 48.466 -7.143 7.125 -8.092 2.922 -0.238 O33 6Q7 33 6Q7 S34 S1 S 0 1 N N N 57.563 -13.607 13.770 5.478 2.961 -0.114 S34 6Q7 34 6Q7 H1 H1 H 0 1 N N N 51.349 -9.571 10.121 -3.267 2.913 -0.171 H1 6Q7 35 6Q7 H2 H2 H 0 1 N N N 49.290 -5.117 10.377 -6.641 -0.684 0.159 H2 6Q7 36 6Q7 H3 H3 H 0 1 N N N 50.038 -8.715 8.217 -5.657 3.473 -0.258 H3 6Q7 37 6Q7 H4 H4 H 0 1 N N N 53.569 -9.460 19.550 3.231 -4.705 0.705 H4 6Q7 38 6Q7 H5 H5 H 0 1 N N N 55.597 -9.189 14.425 0.861 2.757 1.412 H5 6Q7 39 6Q7 H6 H6 H 0 1 N N N 57.407 -10.884 14.611 3.124 3.723 1.327 H6 6Q7 40 6Q7 H7 H7 H 0 1 N N N 51.076 -7.300 14.279 -2.185 -1.743 0.329 H7 6Q7 41 6Q7 H8 H8 H 0 1 N N N 55.238 -11.580 19.126 -1.165 -5.332 0.325 H8 6Q7 42 6Q7 H9 H9 H 0 1 N N N 54.667 -13.283 19.134 -0.601 -7.015 0.189 H9 6Q7 43 6Q7 H10 H10 H 0 1 N N N 55.134 -12.500 17.587 -0.067 -6.004 1.554 H10 6Q7 44 6Q7 H11 H11 H 0 1 N N N 57.731 -13.207 16.101 4.633 4.908 -1.251 H11 6Q7 45 6Q7 H12 H12 H 0 1 N N N 56.422 -14.370 15.702 6.361 4.647 -1.588 H12 6Q7 46 6Q7 H13 H13 H 0 1 N N N 58.137 -14.903 15.670 5.134 3.642 -2.397 H13 6Q7 47 6Q7 H14 H14 H 0 1 N N N 53.445 -7.216 18.583 3.864 -2.433 1.407 H14 6Q7 48 6Q7 H15 H15 H 0 1 N N N 52.985 -6.949 16.168 2.259 -0.582 1.191 H15 6Q7 49 6Q7 H16 H16 H 0 1 N N N 50.602 -5.963 12.290 -4.251 -1.237 0.262 H16 6Q7 50 6Q7 H17 H17 H 0 1 N N N 53.069 -12.122 12.600 2.074 -0.300 -1.321 H17 6Q7 51 6Q7 H18 H18 H 0 1 N N N 54.896 -13.792 12.715 4.332 0.677 -1.403 H18 6Q7 52 6Q7 H19 H19 H 0 1 N N N 52.798 -11.197 15.748 -0.633 -3.303 -0.428 H19 6Q7 53 6Q7 H20 H20 H 0 1 N N N 53.169 -11.075 20.380 1.375 -5.203 -2.393 H20 6Q7 54 6Q7 H21 H21 H 0 1 N N N 51.580 -11.560 19.697 0.241 -6.547 -2.116 H21 6Q7 55 6Q7 H22 H22 H 0 1 N N N 52.744 -12.815 20.243 -0.323 -4.864 -1.980 H22 6Q7 56 6Q7 H23 H23 H 0 1 N N N 52.551 -13.884 18.139 2.316 -6.481 0.974 H23 6Q7 57 6Q7 H24 H24 H 0 1 N N N 51.421 -12.619 17.548 1.782 -7.491 -0.391 H24 6Q7 58 6Q7 H25 H25 H 0 1 N N N 52.896 -13.018 16.604 2.916 -6.147 -0.668 H25 6Q7 59 6Q7 H26 H26 H 0 1 N N N 47.833 -4.931 7.373 -9.593 1.055 -0.068 H26 6Q7 60 # 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 6Q7 O33 C22 DOUB N N 1 6Q7 C22 O30 SING N N 2 6Q7 C22 C16 SING N N 3 6Q7 C6 C16 DOUB Y N 4 6Q7 C6 C4 SING Y N 5 6Q7 C16 C5 SING Y N 6 6Q7 C4 C14 DOUB Y N 7 6Q7 C5 C3 DOUB Y N 8 6Q7 C14 C3 SING Y N 9 6Q7 C14 C20 SING N N 10 6Q7 N28 C20 DOUB Y N 11 6Q7 N28 N29 SING Y N 12 6Q7 C20 C13 SING Y N 13 6Q7 C9 C11 DOUB Y N 14 6Q7 C9 C18 SING Y N 15 6Q7 O31 S34 DOUB N N 16 6Q7 C11 C19 SING Y N 17 6Q7 N29 C18 SING N N 18 6Q7 N29 C21 SING Y N 19 6Q7 C18 C8 DOUB Y N 20 6Q7 O32 S34 DOUB N N 21 6Q7 C19 S34 SING N N 22 6Q7 C19 C10 DOUB Y N 23 6Q7 S34 C26 SING N N 24 6Q7 C13 C21 DOUB Y N 25 6Q7 C8 C10 SING Y N 26 6Q7 C21 C15 SING N N 27 6Q7 C15 C12 DOUB Y N 28 6Q7 C15 C2 SING Y N 29 6Q7 C12 C17 SING Y N 30 6Q7 C2 C1 DOUB Y N 31 6Q7 C25 C27 SING N N 32 6Q7 C17 C27 SING N N 33 6Q7 C17 C7 DOUB Y N 34 6Q7 C1 C7 SING Y N 35 6Q7 C27 C24 SING N N 36 6Q7 C27 C23 SING N N 37 6Q7 C4 H1 SING N N 38 6Q7 C5 H2 SING N N 39 6Q7 C6 H3 SING N N 40 6Q7 C7 H4 SING N N 41 6Q7 C8 H5 SING N N 42 6Q7 C10 H6 SING N N 43 6Q7 C13 H7 SING N N 44 6Q7 C24 H8 SING N N 45 6Q7 C24 H9 SING N N 46 6Q7 C24 H10 SING N N 47 6Q7 C26 H11 SING N N 48 6Q7 C26 H12 SING N N 49 6Q7 C26 H13 SING N N 50 6Q7 C1 H14 SING N N 51 6Q7 C2 H15 SING N N 52 6Q7 C3 H16 SING N N 53 6Q7 C9 H17 SING N N 54 6Q7 C11 H18 SING N N 55 6Q7 C12 H19 SING N N 56 6Q7 C23 H20 SING N N 57 6Q7 C23 H21 SING N N 58 6Q7 C23 H22 SING N N 59 6Q7 C25 H23 SING N N 60 6Q7 C25 H24 SING N N 61 6Q7 C25 H25 SING N N 62 6Q7 O30 H26 SING N N 63 # 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 6Q7 SMILES ACDLabs 12.01 "c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)S(C)(=O)=O)n3)ccc(c4)C(O)=O" 6Q7 InChI InChI 1.03 "InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31)" 6Q7 InChIKey InChI 1.03 HPXXLUZXJROKDE-UHFFFAOYSA-N 6Q7 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O" 6Q7 SMILES CACTVS 3.385 "CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O" 6Q7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O" 6Q7 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)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 6Q7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid" 6Q7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[5-(3-~{tert}-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]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 6Q7 "Create component" 2016-05-20 RCSB 6Q7 "Initial release" 2016-06-22 RCSB #