data_9YA # _chem_comp.id 9YA _chem_comp.name ;2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H26 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-26 _chem_comp.pdbx_modified_date 2018-01-12 _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 570.682 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9YA _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 5W8L _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 9YA C21 C1 C 0 1 Y N N -26.241 24.940 -37.237 -2.080 3.512 -0.946 C21 9YA 1 9YA C20 C2 C 0 1 Y N N -25.972 25.908 -38.192 -1.020 2.652 -0.681 C20 9YA 2 9YA C19 C3 C 0 1 Y N N -24.838 25.835 -38.991 -0.573 1.781 -1.671 C19 9YA 3 9YA C22 C4 C 0 1 Y N N -25.357 23.880 -37.076 -2.690 3.498 -2.200 C22 9YA 4 9YA C23 C5 C 0 1 Y N N -24.227 23.792 -37.879 -2.239 2.636 -3.180 C23 9YA 5 9YA C12 C6 C 0 1 N N N -25.073 29.657 -42.361 2.296 -2.404 -1.492 C12 9YA 6 9YA C13 C7 C 0 1 N N N -25.653 29.161 -43.677 2.022 -3.193 -0.211 C13 9YA 7 9YA C18 C8 C 0 1 Y N N -24.563 26.869 -40.012 0.557 0.860 -1.395 C18 9YA 8 9YA C15 C9 C 0 1 N N N -24.733 28.817 -44.824 2.623 -4.595 -0.102 C15 9YA 9 9YA C14 C10 C 0 1 N N N -25.572 30.082 -44.881 1.117 -4.421 -0.317 C14 9YA 10 9YA C05 C11 C 0 1 Y N N -27.637 30.097 -36.651 -3.274 -2.781 0.354 C05 9YA 11 9YA C06 C12 C 0 1 Y N N -26.346 30.063 -37.125 -2.293 -3.614 -0.152 C06 9YA 12 9YA C07 C13 C 0 1 Y N N -26.102 29.465 -38.355 -1.380 -3.128 -1.070 C07 9YA 13 9YA C08 C14 C 0 1 Y N N -27.145 28.901 -39.086 -1.447 -1.810 -1.481 C08 9YA 14 9YA C09 C15 C 0 1 N N N -26.864 28.233 -40.426 -0.448 -1.280 -2.476 C09 9YA 15 9YA C10 C16 C 0 1 Y N N -25.408 27.861 -40.614 0.620 -0.503 -1.751 C10 9YA 16 9YA C11 C17 C 0 1 Y N N -24.614 28.518 -41.496 1.806 -0.988 -1.326 C11 9YA 17 9YA C24 C18 C 0 1 Y N N -23.966 24.764 -38.827 -1.190 1.776 -2.921 C24 9YA 18 9YA C25 C19 C 0 1 Y N N -27.461 25.071 -36.392 -2.566 4.439 0.106 C25 9YA 19 9YA C26 C20 C 0 1 Y N N -27.741 24.157 -35.390 -3.632 5.298 -0.156 C26 9YA 20 9YA C27 C21 C 0 1 Y N N -28.881 24.307 -34.617 -4.080 6.158 0.826 C27 9YA 21 9YA C28 C22 C 0 1 Y N N -29.742 25.365 -34.799 -3.472 6.169 2.069 C28 9YA 22 9YA C29 C23 C 0 1 Y N N -29.460 26.283 -35.793 -2.414 5.319 2.334 C29 9YA 23 9YA C30 C24 C 0 1 Y N N -28.328 26.134 -36.576 -1.962 4.450 1.361 C30 9YA 24 9YA C31 C25 C 0 1 Y N N -22.261 28.312 -42.194 3.745 -0.059 -0.146 C31 9YA 25 9YA C33 C26 C 0 1 Y N N -20.958 29.495 -43.592 5.580 0.622 0.916 C33 9YA 26 9YA C34 C27 C 0 1 Y N N -20.228 28.389 -43.647 5.968 -0.660 0.741 C34 9YA 27 9YA C36 C28 C 0 1 N N N -20.656 30.790 -44.358 6.422 1.618 1.596 C36 9YA 28 9YA C39 C29 C 0 1 Y N N -28.442 28.942 -38.576 -2.428 -0.978 -0.975 C39 9YA 29 9YA C40 C30 C 0 1 Y N N -28.688 29.532 -37.344 -3.344 -1.464 -0.062 C40 9YA 30 9YA N01 N1 N 0 1 N N N -28.587 32.362 -35.383 -3.796 -3.154 3.030 N01 9YA 31 9YA N16 N2 N 0 1 Y N N -23.367 27.977 -41.412 2.479 0.026 -0.720 N16 9YA 32 9YA N17 N3 N 0 1 Y N N -23.343 26.926 -40.510 1.679 1.174 -0.782 N17 9YA 33 9YA N32 N4 N 0 1 Y N N -22.097 29.415 -42.775 4.373 0.917 0.428 N32 9YA 34 9YA O03 O1 O 0 1 N N N -26.611 30.850 -34.259 -5.582 -2.562 1.432 O03 9YA 35 9YA O04 O2 O 0 1 N N N -29.123 30.037 -34.380 -4.488 -4.807 1.333 O04 9YA 36 9YA O37 O3 O 0 1 N N N -21.451 31.724 -44.137 5.983 2.883 1.745 O37 9YA 37 9YA O38 O4 O 0 1 N N N -19.698 30.701 -45.140 7.515 1.299 2.023 O38 9YA 38 9YA S02 S1 S 0 1 N N N -27.963 30.837 -35.046 -4.438 -3.399 1.523 S02 9YA 39 9YA S35 S2 S 0 1 Y N N -21.000 27.100 -42.624 4.734 -1.513 -0.079 S35 9YA 40 9YA H1 H1 H 0 1 N N N -26.656 26.734 -38.317 -0.545 2.660 0.289 H1 9YA 41 9YA H2 H2 H 0 1 N N N -25.548 23.125 -36.327 -3.516 4.162 -2.405 H2 9YA 42 9YA H3 H3 H 0 1 N N N -23.549 22.960 -37.762 -2.714 2.628 -4.150 H3 9YA 43 9YA H4 H4 H 0 1 N N N -24.215 30.312 -42.573 3.368 -2.396 -1.692 H4 9YA 44 9YA H5 H5 H 0 1 N N N -25.845 30.226 -41.822 1.775 -2.873 -2.326 H5 9YA 45 9YA H6 H6 H 0 1 N N N -26.569 28.557 -43.597 1.961 -2.600 0.702 H6 9YA 46 9YA H7 H7 H 0 1 N N N -24.971 27.970 -45.484 3.213 -4.957 -0.945 H7 9YA 47 9YA H8 H8 H 0 1 N N N -23.643 28.886 -44.694 2.956 -4.926 0.881 H8 9YA 48 9YA H9 H9 H 0 1 N N N -25.091 31.067 -44.790 0.461 -4.637 0.526 H9 9YA 49 9YA H10 H10 H 0 1 N N N -26.418 30.151 -45.580 0.717 -4.668 -1.301 H10 9YA 50 9YA H11 H11 H 0 1 N N N -25.538 30.493 -36.552 -2.241 -4.643 0.169 H11 9YA 51 9YA H12 H12 H 0 1 N N N -25.096 29.437 -38.747 -0.614 -3.779 -1.465 H12 9YA 52 9YA H13 H13 H 0 1 N N N -27.154 28.926 -41.230 0.009 -2.112 -3.012 H13 9YA 53 9YA H14 H14 H 0 1 N N N -27.470 27.318 -40.494 -0.954 -0.626 -3.186 H14 9YA 54 9YA H15 H15 H 0 1 N N N -23.082 24.691 -39.443 -0.844 1.100 -3.690 H15 9YA 55 9YA H16 H16 H 0 1 N N N -27.072 23.328 -35.211 -4.107 5.290 -1.126 H16 9YA 56 9YA H17 H17 H 0 1 N N N -29.099 23.576 -33.853 -4.906 6.823 0.624 H17 9YA 57 9YA H18 H18 H 0 1 N N N -30.619 25.476 -34.179 -3.825 6.844 2.834 H18 9YA 58 9YA H19 H19 H 0 1 N N N -30.124 27.118 -35.959 -1.942 5.332 3.306 H19 9YA 59 9YA H20 H20 H 0 1 N N N -28.117 26.862 -37.346 -1.138 3.784 1.571 H20 9YA 60 9YA H21 H21 H 0 1 N N N -19.315 28.272 -44.213 6.908 -1.079 1.069 H21 9YA 61 9YA H22 H22 H 0 1 N N N -29.257 28.514 -39.141 -2.480 0.052 -1.296 H22 9YA 62 9YA H23 H23 H 0 1 N N N -29.687 29.549 -36.934 -4.110 -0.814 0.334 H23 9YA 63 9YA H24 H24 H 0 1 N N N -28.793 32.835 -34.526 -2.927 -2.734 3.125 H24 9YA 64 9YA H25 H25 H 0 1 N N N -27.915 32.890 -35.902 -4.290 -3.429 3.818 H25 9YA 65 9YA H26 H26 H 0 1 N N N -21.234 32.464 -44.692 6.572 3.502 2.198 H26 9YA 66 # 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 9YA O38 C36 DOUB N N 1 9YA C14 C15 SING N N 2 9YA C14 C13 SING N N 3 9YA C15 C13 SING N N 4 9YA C36 O37 SING N N 5 9YA C36 C33 SING N N 6 9YA C13 C12 SING N N 7 9YA C34 C33 DOUB Y N 8 9YA C34 S35 SING Y N 9 9YA C33 N32 SING Y N 10 9YA N32 C31 DOUB Y N 11 9YA S35 C31 SING Y N 12 9YA C12 C11 SING N N 13 9YA C31 N16 SING N N 14 9YA C11 N16 SING Y N 15 9YA C11 C10 DOUB Y N 16 9YA N16 N17 SING Y N 17 9YA C10 C09 SING N N 18 9YA C10 C18 SING Y N 19 9YA N17 C18 DOUB Y N 20 9YA C09 C08 SING N N 21 9YA C18 C19 SING N N 22 9YA C08 C39 DOUB Y N 23 9YA C08 C07 SING Y N 24 9YA C19 C24 DOUB Y N 25 9YA C19 C20 SING Y N 26 9YA C24 C23 SING Y N 27 9YA C39 C40 SING Y N 28 9YA C07 C06 DOUB Y N 29 9YA C20 C21 DOUB Y N 30 9YA C23 C22 DOUB Y N 31 9YA C40 C05 DOUB Y N 32 9YA C21 C22 SING Y N 33 9YA C21 C25 SING N N 34 9YA C06 C05 SING Y N 35 9YA C05 S02 SING N N 36 9YA C30 C25 DOUB Y N 37 9YA C30 C29 SING Y N 38 9YA C25 C26 SING Y N 39 9YA C29 C28 DOUB Y N 40 9YA C26 C27 DOUB Y N 41 9YA N01 S02 SING N N 42 9YA S02 O04 DOUB N N 43 9YA S02 O03 DOUB N N 44 9YA C28 C27 SING Y N 45 9YA C20 H1 SING N N 46 9YA C22 H2 SING N N 47 9YA C23 H3 SING N N 48 9YA C12 H4 SING N N 49 9YA C12 H5 SING N N 50 9YA C13 H6 SING N N 51 9YA C15 H7 SING N N 52 9YA C15 H8 SING N N 53 9YA C14 H9 SING N N 54 9YA C14 H10 SING N N 55 9YA C06 H11 SING N N 56 9YA C07 H12 SING N N 57 9YA C09 H13 SING N N 58 9YA C09 H14 SING N N 59 9YA C24 H15 SING N N 60 9YA C26 H16 SING N N 61 9YA C27 H17 SING N N 62 9YA C28 H18 SING N N 63 9YA C29 H19 SING N N 64 9YA C30 H20 SING N N 65 9YA C34 H21 SING N N 66 9YA C39 H22 SING N N 67 9YA C40 H23 SING N N 68 9YA N01 H24 SING N N 69 9YA N01 H25 SING N N 70 9YA O37 H26 SING N N 71 # 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 9YA SMILES ACDLabs 12.01 "c1(cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3CC3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6" 9YA InChI InChI 1.03 "InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)" 9YA InChIKey InChI 1.03 ALJORCZKMBZYCR-UHFFFAOYSA-N 9YA SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c5ccccc5)c6scc(n6)C(O)=O)cc1" 9YA SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c5ccccc5)c6scc(n6)C(O)=O)cc1" 9YA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)N" 9YA SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)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 9YA "SYSTEMATIC NAME" ACDLabs 12.01 ;2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid ; 9YA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[5-(cyclopropylmethyl)-3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic 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 9YA "Create component" 2017-06-26 RCSB 9YA "Initial release" 2018-01-17 RCSB #