data_8WJ # _chem_comp.id 8WJ _chem_comp.name "(2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H29 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-13 _chem_comp.pdbx_modified_date 2017-05-26 _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 463.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WJ _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 5V4X _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 8WJ N3 N1 N 0 1 N N N 30.430 1.415 -5.336 3.591 -1.003 -0.217 N3 8WJ 1 8WJ C4 C1 C 0 1 Y N N 30.289 0.495 -4.351 4.130 -2.268 -0.014 C4 8WJ 2 8WJ C6 C2 C 0 1 Y N N 29.201 -0.687 -2.773 4.121 -4.453 0.426 C6 8WJ 3 8WJ C7 C3 C 0 1 Y N N 30.461 -1.312 -2.637 5.440 -4.332 0.273 C7 8WJ 4 8WJ C13 C4 C 0 1 N N N 29.554 3.967 -9.267 2.312 3.403 -0.973 C13 8WJ 5 8WJ C15 C5 C 0 1 N N N 28.509 3.850 -11.564 2.304 5.773 -0.183 C15 8WJ 6 8WJ C17 C6 C 0 1 N N N 29.710 1.797 -10.632 2.259 3.905 1.475 C17 8WJ 7 8WJ C20 C7 C 0 1 N N N 34.948 2.722 -8.754 -1.644 0.041 1.196 C20 8WJ 8 8WJ C21 C8 C 0 1 N N N 35.301 4.048 -8.433 -2.506 0.393 0.147 C21 8WJ 9 8WJ C22 C9 C 0 1 N N N 34.371 4.802 -7.719 -1.976 0.794 -1.045 C22 8WJ 10 8WJ C28 C10 C 0 1 N N N 37.001 6.265 -8.292 -4.602 -1.446 0.611 C28 8WJ 11 8WJ O1 O1 O 0 1 N N N 32.566 0.875 -5.820 1.534 -1.746 0.154 O1 8WJ 12 8WJ C2 C11 C 0 1 N N N 31.539 1.494 -6.078 2.260 -0.813 -0.115 C2 8WJ 13 8WJ N5 N2 N 0 1 Y N N 29.112 0.319 -3.720 3.444 -3.331 0.266 N5 8WJ 14 8WJ S8 S1 S 0 1 Y N N 31.532 -0.567 -3.777 5.794 -2.648 -0.106 S8 8WJ 15 8WJ C9 C12 C 0 1 N N S 31.468 2.433 -7.249 1.676 0.558 -0.334 C9 8WJ 16 8WJ C11 C13 C 0 1 N N N 30.585 1.828 -8.344 2.267 1.534 0.685 C11 8WJ 17 8WJ C12 C14 C 0 1 N N N 30.382 2.696 -9.574 1.770 2.949 0.384 C12 8WJ 18 8WJ C14 C15 C 0 1 N N N 29.211 4.753 -10.536 1.814 4.818 -1.273 C14 8WJ 19 8WJ C16 C16 C 0 1 N N N 29.291 2.563 -11.885 1.762 5.320 1.174 C16 8WJ 20 8WJ N18 N3 N 0 1 N N N 32.801 2.924 -7.686 0.221 0.501 -0.168 N18 8WJ 21 8WJ C19 C17 C 0 1 N N N 33.704 2.178 -8.371 -0.304 0.102 1.018 C19 8WJ 22 8WJ C23 C18 C 0 1 N N N 33.147 4.261 -7.346 -0.580 0.845 -1.194 C23 8WJ 23 8WJ O24 O2 O 0 1 N N N 32.370 4.997 -6.711 -0.093 1.202 -2.255 O24 8WJ 24 8WJ S25 S2 S 0 1 N N N 36.730 4.681 -8.867 -4.252 0.317 0.365 S25 8WJ 25 8WJ O27 O3 O 0 1 N N N 37.719 3.816 -8.315 -4.488 1.044 1.564 O27 8WJ 26 8WJ O26 O4 O 0 1 N N N 36.882 4.640 -10.302 -4.780 0.762 -0.877 O26 8WJ 27 8WJ C29 C19 C 0 1 N N N 38.480 6.577 -7.995 -6.121 -1.676 0.692 C29 8WJ 28 8WJ C30 C20 C 0 1 N N N 38.897 7.946 -8.646 -6.487 -2.621 -0.471 C30 8WJ 29 8WJ C31 C21 C 0 1 N N N 37.551 8.500 -9.288 -5.165 -3.366 -0.785 C31 8WJ 30 8WJ C32 C22 C 0 1 N N N 36.505 7.369 -9.238 -4.097 -2.260 -0.598 C32 8WJ 31 8WJ H1 H1 H 0 1 N N N 29.682 2.054 -5.513 4.172 -0.255 -0.428 H1 8WJ 32 8WJ H2 H2 H 0 1 N N N 28.353 -0.978 -2.171 3.644 -5.393 0.664 H2 8WJ 33 8WJ H3 H3 H 0 1 N N N 30.710 -2.107 -1.950 6.165 -5.128 0.364 H3 8WJ 34 8WJ H4 H4 H 0 1 N N N 30.136 4.615 -8.595 3.401 3.399 -0.948 H4 8WJ 35 8WJ H5 H5 H 0 1 N N N 28.619 3.669 -8.771 1.963 2.723 -1.749 H5 8WJ 36 8WJ H6 H6 H 0 1 N N N 28.378 4.420 -12.496 3.394 5.769 -0.159 H6 8WJ 37 8WJ H7 H7 H 0 1 N N N 27.523 3.568 -11.165 1.949 6.782 -0.397 H7 8WJ 38 8WJ H8 H8 H 0 1 N N N 28.815 1.339 -10.186 1.873 3.581 2.441 H8 8WJ 39 8WJ H9 H9 H 0 1 N N N 30.419 1.008 -10.924 3.349 3.900 1.499 H9 8WJ 40 8WJ H10 H10 H 0 1 N N N 35.645 2.109 -9.305 -2.050 -0.274 2.146 H10 8WJ 41 8WJ H11 H11 H 0 1 N N N 34.605 5.822 -7.452 -2.624 1.068 -1.864 H11 8WJ 42 8WJ H12 H12 H 0 1 N N N 36.441 6.348 -7.349 -4.122 -1.798 1.524 H12 8WJ 43 8WJ H13 H13 H 0 1 N N N 30.923 3.318 -6.889 1.913 0.897 -1.342 H13 8WJ 44 8WJ H14 H14 H 0 1 N N N 29.597 1.622 -7.907 1.955 1.245 1.689 H14 8WJ 45 8WJ H15 H15 H 0 1 N N N 31.046 0.883 -8.668 3.355 1.510 0.622 H15 8WJ 46 8WJ H16 H16 H 0 1 N N N 31.366 3.006 -9.955 0.680 2.954 0.360 H16 8WJ 47 8WJ H17 H17 H 0 1 N N N 30.138 5.149 -10.977 2.200 5.142 -2.240 H17 8WJ 48 8WJ H18 H18 H 0 1 N N N 28.544 5.588 -10.274 0.724 4.823 -1.297 H18 8WJ 49 8WJ H19 H19 H 0 1 N N N 28.655 1.910 -12.500 2.111 6.000 1.951 H19 8WJ 50 8WJ H20 H20 H 0 1 N N N 30.195 2.833 -12.451 0.672 5.324 1.150 H20 8WJ 51 8WJ H21 H21 H 0 1 N N N 33.468 1.156 -8.626 0.355 -0.170 1.830 H21 8WJ 52 8WJ H22 H22 H 0 1 N N N 39.109 5.774 -8.407 -6.378 -2.139 1.645 H22 8WJ 53 8WJ H23 H23 H 0 1 N N N 38.626 6.635 -6.906 -6.648 -0.728 0.584 H23 8WJ 54 8WJ H24 H24 H 0 1 N N N 39.664 7.792 -9.420 -7.258 -3.326 -0.161 H24 8WJ 55 8WJ H25 H25 H 0 1 N N N 39.280 8.640 -7.883 -6.820 -2.049 -1.337 H25 8WJ 56 8WJ H26 H26 H 0 1 N N N 37.729 8.799 -10.331 -5.004 -4.181 -0.079 H26 8WJ 57 8WJ H27 H27 H 0 1 N N N 37.192 9.367 -8.714 -5.164 -3.735 -1.810 H27 8WJ 58 8WJ H28 H28 H 0 1 N N N 35.549 7.768 -8.869 -4.042 -1.629 -1.486 H28 8WJ 59 8WJ H29 H29 H 0 1 N N N 36.364 6.953 -10.247 -3.124 -2.701 -0.382 H29 8WJ 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 8WJ C16 C15 SING N N 1 8WJ C16 C17 SING N N 2 8WJ C15 C14 SING N N 3 8WJ C17 C12 SING N N 4 8WJ C14 C13 SING N N 5 8WJ O26 S25 DOUB N N 6 8WJ C12 C13 SING N N 7 8WJ C12 C11 SING N N 8 8WJ C31 C32 SING N N 9 8WJ C31 C30 SING N N 10 8WJ C32 C28 SING N N 11 8WJ S25 C21 SING N N 12 8WJ S25 O27 DOUB N N 13 8WJ S25 C28 SING N N 14 8WJ C20 C21 SING N N 15 8WJ C20 C19 DOUB N N 16 8WJ C30 C29 SING N N 17 8WJ C21 C22 DOUB N N 18 8WJ C19 N18 SING N N 19 8WJ C11 C9 SING N N 20 8WJ C28 C29 SING N N 21 8WJ C22 C23 SING N N 22 8WJ N18 C23 SING N N 23 8WJ N18 C9 SING N N 24 8WJ C23 O24 DOUB N N 25 8WJ C9 C2 SING N N 26 8WJ C2 O1 DOUB N N 27 8WJ C2 N3 SING N N 28 8WJ N3 C4 SING N N 29 8WJ C4 S8 SING Y N 30 8WJ C4 N5 DOUB Y N 31 8WJ S8 C7 SING Y N 32 8WJ N5 C6 SING Y N 33 8WJ C6 C7 DOUB Y N 34 8WJ N3 H1 SING N N 35 8WJ C6 H2 SING N N 36 8WJ C7 H3 SING N N 37 8WJ C13 H4 SING N N 38 8WJ C13 H5 SING N N 39 8WJ C15 H6 SING N N 40 8WJ C15 H7 SING N N 41 8WJ C17 H8 SING N N 42 8WJ C17 H9 SING N N 43 8WJ C20 H10 SING N N 44 8WJ C22 H11 SING N N 45 8WJ C28 H12 SING N N 46 8WJ C9 H13 SING N N 47 8WJ C11 H14 SING N N 48 8WJ C11 H15 SING N N 49 8WJ C12 H16 SING N N 50 8WJ C14 H17 SING N N 51 8WJ C14 H18 SING N N 52 8WJ C16 H19 SING N N 53 8WJ C16 H20 SING N N 54 8WJ C19 H21 SING N N 55 8WJ C29 H22 SING N N 56 8WJ C29 H23 SING N N 57 8WJ C30 H24 SING N N 58 8WJ C30 H25 SING N N 59 8WJ C31 H26 SING N N 60 8WJ C31 H27 SING N N 61 8WJ C32 H28 SING N N 62 8WJ C32 H29 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 8WJ SMILES ACDLabs 12.01 "N(c1sccn1)C(=O)C(CC2CCCCC2)N3C(C=C(C=C3)S(C4CCCC4)(=O)=O)=O" 8WJ InChI InChI 1.03 "InChI=1S/C22H29N3O4S2/c26-20-15-18(31(28,29)17-8-4-5-9-17)10-12-25(20)19(14-16-6-2-1-3-7-16)21(27)24-22-23-11-13-30-22/h10-13,15-17,19H,1-9,14H2,(H,23,24,27)/t19-/m0/s1" 8WJ InChIKey InChI 1.03 AIIAMUOQMJYEJH-IBGZPJMESA-N 8WJ SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1sccn1)[C@H](CC2CCCCC2)N3C=CC(=CC3=O)[S](=O)(=O)C4CCCC4" 8WJ SMILES CACTVS 3.385 "O=C(Nc1sccn1)[CH](CC2CCCCC2)N3C=CC(=CC3=O)[S](=O)(=O)C4CCCC4" 8WJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1csc(n1)NC(=O)[C@H](CC2CCCCC2)N3C=CC(=CC3=O)S(=O)(=O)C4CCCC4" 8WJ SMILES "OpenEye OEToolkits" 2.0.6 "c1csc(n1)NC(=O)C(CC2CCCCC2)N3C=CC(=CC3=O)S(=O)(=O)C4CCCC4" # 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 8WJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide" 8WJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-cyclohexyl-2-(4-cyclopentylsulfonyl-2-oxidanylidene-pyridin-1-yl)-~{N}-(1,3-thiazol-2-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8WJ "Create component" 2017-03-13 RCSB 8WJ "Initial release" 2017-05-31 RCSB #