data_869 # _chem_comp.id 869 _chem_comp.name "(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFONYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 442.528 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 869 _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 1SQI _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 869 O30 O30 O 0 1 N N N 45.741 1.599 8.070 -5.342 -3.559 0.151 O30 869 1 869 C31 C31 C 0 1 N N N 47.116 1.876 8.390 -6.341 -3.613 -0.870 C31 869 2 869 C24 C24 C 0 1 Y N N 44.806 1.163 5.787 -3.418 -2.460 1.015 C24 869 3 869 C25 C25 C 0 1 Y N N 44.983 0.558 4.525 -2.477 -1.456 0.922 C25 869 4 869 C26 C26 C 0 1 Y N N 46.178 -0.159 4.324 -2.529 -0.551 -0.136 C26 869 5 869 C27 C27 C 0 1 Y N N 47.174 -0.288 5.256 -3.533 -0.662 -1.097 C27 869 6 869 C28 C28 C 0 1 Y N N 46.969 0.312 6.510 -4.471 -1.668 -0.998 C28 869 7 869 C29 C29 C 0 1 Y N N 45.778 1.036 6.761 -4.416 -2.569 0.056 C29 869 8 869 C1 C1 C 0 1 Y N N 44.971 -1.385 2.741 -0.228 0.240 -0.670 C1 869 9 869 C2 C2 C 0 1 Y N N 44.926 -1.796 1.368 0.715 1.261 -0.765 C2 869 10 869 C3 C3 C 0 1 Y N N 46.001 -1.319 0.594 0.360 2.569 -0.426 C3 869 11 869 C4 C4 C 0 1 Y N N 47.063 -0.498 1.099 -0.921 2.849 0.002 C4 869 12 869 C5 C5 C 0 1 Y N N 47.073 -0.057 2.427 -1.860 1.840 0.096 C5 869 13 869 C6 C6 C 0 1 Y N N 45.991 -0.536 3.261 -1.518 0.531 -0.239 C6 869 14 869 C7 C7 C 0 1 N N N 43.927 -1.844 3.589 0.145 -1.172 -1.040 C7 869 15 869 C9 C9 C 0 1 Y N N 44.736 -4.102 0.656 3.037 0.302 -0.316 C9 869 16 869 C15 C15 C 0 1 Y N N 43.630 -4.812 0.447 4.380 0.036 -0.571 C15 869 17 869 C18 C18 C 0 1 Y N N 45.951 -4.720 0.762 2.761 -0.180 0.986 C18 869 18 869 N16 N16 N 0 1 Y N N 44.114 -6.072 0.415 4.879 -0.572 0.522 N16 869 19 869 N17 N17 N 0 1 Y N N 45.596 -5.998 0.617 3.857 -0.693 1.469 N17 869 20 869 O19 O19 O 0 1 N N N 42.285 -4.598 0.298 5.056 0.332 -1.705 O19 869 21 869 C8 C8 C 0 1 N N N 44.103 -2.968 0.616 2.090 0.961 -1.222 C8 869 22 869 O10 O10 O 0 1 N N N 42.823 -2.663 0.416 2.434 1.260 -2.350 O10 869 23 869 S11 S11 S 0 1 N N N 48.316 0.747 2.837 -3.494 2.209 0.644 S11 869 24 869 O13 O13 O 0 1 N N N 49.261 0.288 2.224 -3.480 3.612 0.869 O13 869 25 869 O12 O12 O 0 1 N N N 48.646 0.608 4.163 -4.334 1.635 -0.348 O12 869 26 869 C14 C14 C 0 1 N N N 48.405 1.928 2.667 -3.659 1.314 2.213 C14 869 27 869 C20 C20 C 0 1 N N N 43.624 -7.570 0.426 6.260 -1.031 0.690 C20 869 28 869 C21 C21 C 0 1 N N N 43.396 -7.875 1.917 7.212 0.161 0.563 C21 869 29 869 C22 C22 C 0 1 N N N 42.449 -7.812 -0.433 6.422 -1.668 2.072 C22 869 30 869 C23 C23 C 0 1 N N N 44.653 -8.661 0.018 6.590 -2.064 -0.389 C23 869 31 869 H311 1H31 H 0 0 N N N 47.702 1.947 7.462 -6.908 -2.682 -0.873 H311 869 32 869 H312 2H31 H 0 0 N N N 47.180 2.828 8.937 -5.863 -3.750 -1.840 H312 869 33 869 H313 3H31 H 0 0 N N N 47.517 1.065 9.016 -7.015 -4.448 -0.675 H313 869 34 869 H24 H24 H 0 1 N N N 43.908 1.727 5.993 -3.376 -3.165 1.832 H24 869 35 869 H25 H25 H 0 1 N N N 44.236 0.641 3.749 -1.701 -1.372 1.668 H25 869 36 869 H27 H27 H 0 1 N N N 48.082 -0.830 5.035 -3.575 0.038 -1.918 H27 869 37 869 H28 H28 H 0 1 N N N 47.719 0.221 7.282 -5.248 -1.755 -1.743 H28 869 38 869 H3 H3 H 0 1 N N N 46.028 -1.590 -0.451 1.090 3.362 -0.499 H3 869 39 869 H4 H4 H 0 1 N N N 47.871 -0.214 0.441 -1.192 3.862 0.263 H4 869 40 869 H71 1H7 H 0 1 N N N 44.311 -1.963 4.613 0.441 -1.717 -0.143 H71 869 41 869 H72 2H7 H 0 1 N N N 43.106 -1.112 3.588 -0.711 -1.666 -1.500 H72 869 42 869 H73 3H7 H 0 1 N N N 43.556 -2.813 3.222 0.976 -1.155 -1.745 H73 869 43 869 H18 H18 H 0 1 N N N 46.930 -4.291 0.920 1.808 -0.130 1.492 H18 869 44 869 H19 H19 H 0 1 N N N 41.875 -4.548 1.154 5.473 1.205 -1.698 H19 869 45 869 H141 1H14 H 0 0 N N N 48.432 2.438 3.641 -2.960 1.726 2.941 H141 869 46 869 H142 2H14 H 0 0 N N N 49.328 2.150 2.111 -4.677 1.420 2.586 H142 869 47 869 H143 3H14 H 0 0 N N N 47.536 2.282 2.092 -3.438 0.259 2.054 H143 869 48 869 H211 1H21 H 0 0 N N N 43.342 -8.964 2.065 6.978 0.897 1.332 H211 869 49 869 H212 2H21 H 0 0 N N N 44.230 -7.466 2.506 8.240 -0.181 0.688 H212 869 50 869 H213 3H21 H 0 0 N N N 42.453 -7.413 2.245 7.097 0.614 -0.421 H213 869 51 869 H221 1H22 H 0 0 N N N 41.545 -7.872 0.190 5.743 -2.516 2.162 H221 869 52 869 H222 2H22 H 0 0 N N N 42.344 -6.986 -1.152 7.449 -2.009 2.197 H222 869 53 869 H223 3H22 H 0 0 N N N 42.582 -8.758 -0.978 6.187 -0.932 2.841 H223 869 54 869 H231 1H23 H 0 0 N N N 44.896 -8.556 -1.050 6.475 -1.610 -1.374 H231 869 55 869 H232 2H23 H 0 0 N N N 45.569 -8.543 0.616 7.617 -2.405 -0.264 H232 869 56 869 H233 3H23 H 0 0 N N N 44.222 -9.657 0.199 5.911 -2.912 -0.299 H233 869 57 # # 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 869 O30 C31 SING N N 1 869 O30 C29 SING N N 2 869 C31 H311 SING N N 3 869 C31 H312 SING N N 4 869 C31 H313 SING N N 5 869 C24 C25 DOUB Y N 6 869 C24 C29 SING Y N 7 869 C24 H24 SING N N 8 869 C25 C26 SING Y N 9 869 C25 H25 SING N N 10 869 C26 C27 DOUB Y N 11 869 C26 C6 SING Y N 12 869 C27 C28 SING Y N 13 869 C27 H27 SING N N 14 869 C28 C29 DOUB Y N 15 869 C28 H28 SING N N 16 869 C1 C2 DOUB Y N 17 869 C1 C6 SING Y N 18 869 C1 C7 SING N N 19 869 C2 C3 SING Y N 20 869 C2 C8 SING N N 21 869 C3 C4 DOUB Y N 22 869 C3 H3 SING N N 23 869 C4 C5 SING Y N 24 869 C4 H4 SING N N 25 869 C5 C6 DOUB Y N 26 869 C5 S11 SING N N 27 869 C7 H71 SING N N 28 869 C7 H72 SING N N 29 869 C7 H73 SING N N 30 869 C9 C15 DOUB Y N 31 869 C9 C18 SING Y N 32 869 C9 C8 SING N N 33 869 C15 N16 SING Y N 34 869 C15 O19 SING N N 35 869 C18 N17 DOUB Y N 36 869 C18 H18 SING N N 37 869 N16 N17 SING Y N 38 869 N16 C20 SING N N 39 869 O19 H19 SING N N 40 869 C8 O10 DOUB N N 41 869 S11 O13 DOUB N N 42 869 S11 O12 DOUB N N 43 869 S11 C14 SING N N 44 869 C14 H141 SING N N 45 869 C14 H142 SING N N 46 869 C14 H143 SING N N 47 869 C20 C21 SING N N 48 869 C20 C22 SING N N 49 869 C20 C23 SING N N 50 869 C21 H211 SING N N 51 869 C21 H212 SING N N 52 869 C21 H213 SING N N 53 869 C22 H221 SING N N 54 869 C22 H222 SING N N 55 869 C22 H223 SING N N 56 869 C23 H231 SING N N 57 869 C23 H232 SING N N 58 869 C23 H233 SING N N 59 # # 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 869 SMILES ACDLabs 10.04 "O=C(c1c(O)n(nc1)C(C)(C)C)c3ccc(c(c2ccc(OC)cc2)c3C)S(=O)(=O)C" 869 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C" 869 SMILES CACTVS 3.341 "COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)c3cnn(c3O)C(C)(C)C" 869 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C" 869 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C" 869 InChI InChI 1.03 "InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3" 869 InChIKey InChI 1.03 AVFXBZIGDFPGBY-UHFFFAOYSA-N # # 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 869 "SYSTEMATIC NAME" ACDLabs 10.04 "(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[4'-methoxy-2-methyl-6-(methylsulfonyl)biphenyl-3-yl]methanone" 869 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1-tert-butyl-5-hydroxy-pyrazol-4-yl)-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-phenyl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 869 "Create component" 2004-03-29 RCSB 869 "Modify aromatic_flag" 2011-06-04 RCSB 869 "Modify descriptor" 2011-06-04 RCSB 869 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 869 _pdbx_chem_comp_synonyms.name "(1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##