data_37W # _chem_comp.id 37W _chem_comp.name "5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 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 2014-07-02 _chem_comp.pdbx_modified_date 2015-05-08 _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 374.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37W _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 4TWO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 37W C10 C1 C 0 1 Y N N 0.593 -12.991 -13.598 0.388 -0.001 -0.083 C10 37W 1 37W C01 C2 C 0 1 N N N 3.289 -5.506 -14.087 -7.548 0.639 -0.249 C01 37W 2 37W C02 C3 C 0 1 Y N N 2.723 -6.906 -14.130 -6.071 0.340 -0.236 C02 37W 3 37W C03 C4 C 0 1 Y N N 1.492 -7.126 -14.729 -5.265 0.803 -1.260 C03 37W 4 37W C04 C5 C 0 1 Y N N 0.965 -8.412 -14.779 -3.912 0.532 -1.254 C04 37W 5 37W C05 C6 C 0 1 Y N N 1.647 -9.485 -14.212 -3.358 -0.210 -0.212 C05 37W 6 37W C06 C7 C 0 1 Y N N 1.215 -10.825 -14.286 -1.905 -0.504 -0.199 C06 37W 7 37W C07 C8 C 0 1 Y N N 1.125 -11.405 -15.557 -1.398 -1.737 -0.316 C07 37W 8 37W C08 C9 C 0 1 N N N 1.367 -10.772 -16.919 -2.220 -2.991 -0.469 C08 37W 9 37W S09 S1 S 0 1 Y N N 0.662 -13.034 -15.305 0.355 -1.695 -0.258 S09 37W 10 37W N11 N1 N 0 1 N N N 0.289 -14.054 -12.715 1.545 0.755 0.024 N11 37W 11 37W C12 C10 C 0 1 N N N 0.223 -15.413 -13.153 2.750 0.151 -0.001 C12 37W 12 37W O13 O1 O 0 1 N N N 0.381 -15.717 -14.316 2.821 -1.054 -0.117 O13 37W 13 37W C14 C11 C 0 1 N N N -0.072 -16.509 -12.154 4.008 0.972 0.116 C14 37W 14 37W C15 C12 C 0 1 N N N 0.642 -17.796 -12.495 5.227 0.049 0.061 C15 37W 15 37W C16 C13 C 0 1 N N N 0.455 -18.836 -11.417 6.504 0.883 0.179 C16 37W 16 37W C17 C14 C 0 1 N N N 1.550 -19.885 -11.369 7.704 -0.026 0.125 C17 37W 17 37W O18 O2 O 0 1 N N N 2.506 -19.846 -12.190 7.554 -1.219 0.004 O18 37W 18 37W O19 O3 O 0 1 N N N 1.498 -20.801 -10.500 8.941 0.489 0.211 O19 37W 19 37W C20 C15 C 0 1 Y N N 0.951 -11.706 -13.228 -0.879 0.516 -0.069 C20 37W 20 37W C21 C16 C 0 1 N N N 0.956 -11.381 -11.757 -1.170 1.946 0.063 C21 37W 21 37W N22 N2 N 0 1 N N N 0.874 -10.031 -11.326 -1.337 2.489 1.285 N22 37W 22 37W O23 O4 O 0 1 N N N 0.992 -12.288 -10.934 -1.261 2.643 -0.931 O23 37W 23 37W C24 C17 C 0 1 Y N N 2.898 -9.258 -13.638 -4.175 -0.675 0.818 C24 37W 24 37W C25 C18 C 0 1 Y N N 3.424 -7.973 -13.579 -5.526 -0.392 0.803 C25 37W 25 37W C26 C19 C 0 1 N N N 4.768 -7.746 -12.913 -6.410 -0.888 1.919 C26 37W 26 37W H1 H1 H 0 1 N N N 2.956 -5.003 -13.167 -7.733 1.580 0.270 H1 37W 27 37W H2 H2 H 0 1 N N N 4.388 -5.554 -14.101 -7.894 0.719 -1.280 H2 37W 28 37W H3 H3 H 0 1 N N N 2.935 -4.941 -14.962 -8.087 -0.164 0.254 H3 37W 29 37W H4 H4 H 0 1 N N N 0.943 -6.300 -15.156 -5.696 1.378 -2.067 H4 37W 30 37W H5 H5 H 0 1 N N N 0.015 -8.580 -15.264 -3.284 0.894 -2.055 H5 37W 31 37W H6 H6 H 0 1 N N N 1.199 -11.521 -17.707 -1.557 -3.854 -0.537 H6 37W 32 37W H7 H7 H 0 1 N N N 0.674 -9.929 -17.060 -2.876 -3.104 0.394 H7 37W 33 37W H8 H8 H 0 1 N N N 2.403 -10.408 -16.975 -2.821 -2.923 -1.376 H8 37W 34 37W H9 H9 H 0 1 N N N 0.114 -13.848 -11.752 1.488 1.719 0.117 H9 37W 35 37W H10 H10 H 0 1 N N N 0.253 -16.177 -11.157 4.054 1.685 -0.707 H10 37W 36 37W H11 H11 H 0 1 N N N -1.156 -16.697 -12.143 4.003 1.511 1.064 H11 37W 37 37W H12 H12 H 0 1 N N N 0.241 -18.187 -13.442 5.180 -0.664 0.884 H12 37W 38 37W H13 H13 H 0 1 N N N 1.716 -17.589 -12.609 5.231 -0.490 -0.886 H13 37W 39 37W H14 H14 H 0 1 N N N 0.425 -18.323 -10.444 6.550 1.596 -0.644 H14 37W 40 37W H15 H15 H 0 1 N N N -0.504 -19.346 -11.592 6.499 1.422 1.127 H15 37W 41 37W H16 H16 H 0 1 N N N 2.248 -21.375 -10.599 9.680 -0.134 0.171 H16 37W 42 37W H17 H17 H 0 1 N N N 0.846 -9.819 -10.349 -1.264 1.934 2.077 H17 37W 43 37W H18 H18 H 0 1 N N N 0.845 -9.292 -11.999 -1.529 3.436 1.372 H18 37W 44 37W H19 H19 H 0 1 N N N 3.462 -10.087 -13.236 -3.751 -1.250 1.627 H19 37W 45 37W H20 H20 H 0 1 N N N 4.617 -7.537 -11.844 -6.795 -1.876 1.666 H20 37W 46 37W H21 H21 H 0 1 N N N 5.390 -8.646 -13.026 -5.832 -0.948 2.841 H21 37W 47 37W H22 H22 H 0 1 N N N 5.272 -6.891 -13.387 -7.242 -0.198 2.057 H22 37W 48 # 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 37W C08 C07 SING N N 1 37W C07 S09 SING Y N 2 37W C07 C06 DOUB Y N 3 37W S09 C10 SING Y N 4 37W C04 C03 DOUB Y N 5 37W C04 C05 SING Y N 6 37W C03 C02 SING Y N 7 37W O13 C12 DOUB N N 8 37W C06 C05 SING N N 9 37W C06 C20 SING Y N 10 37W C05 C24 DOUB Y N 11 37W C02 C01 SING N N 12 37W C02 C25 DOUB Y N 13 37W C24 C25 SING Y N 14 37W C10 C20 DOUB Y N 15 37W C10 N11 SING N N 16 37W C25 C26 SING N N 17 37W C20 C21 SING N N 18 37W C12 N11 SING N N 19 37W C12 C14 SING N N 20 37W C15 C14 SING N N 21 37W C15 C16 SING N N 22 37W O18 C17 DOUB N N 23 37W C21 N22 SING N N 24 37W C21 O23 DOUB N N 25 37W C16 C17 SING N N 26 37W C17 O19 SING N N 27 37W C01 H1 SING N N 28 37W C01 H2 SING N N 29 37W C01 H3 SING N N 30 37W C03 H4 SING N N 31 37W C04 H5 SING N N 32 37W C08 H6 SING N N 33 37W C08 H7 SING N N 34 37W C08 H8 SING N N 35 37W N11 H9 SING N N 36 37W C14 H10 SING N N 37 37W C14 H11 SING N N 38 37W C15 H12 SING N N 39 37W C15 H13 SING N N 40 37W C16 H14 SING N N 41 37W C16 H15 SING N N 42 37W O19 H16 SING N N 43 37W N22 H17 SING N N 44 37W N22 H18 SING N N 45 37W C24 H19 SING N N 46 37W C26 H20 SING N N 47 37W C26 H21 SING N N 48 37W C26 H22 SING N N 49 # 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 37W SMILES ACDLabs 12.01 "O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O" 37W InChI InChI 1.03 "InChI=1S/C19H22N2O4S/c1-10-7-8-13(9-11(10)2)16-12(3)26-19(17(16)18(20)25)21-14(22)5-4-6-15(23)24/h7-9H,4-6H2,1-3H3,(H2,20,25)(H,21,22)(H,23,24)" 37W InChIKey InChI 1.03 ZOPDRGUNCASWKP-UHFFFAOYSA-N 37W SMILES_CANONICAL CACTVS 3.385 "Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2" 37W SMILES CACTVS 3.385 "Cc1sc(NC(=O)CCCC(O)=O)c(C(N)=O)c1c2ccc(C)c(C)c2" 37W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C" 37W SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=O)O)C" # 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 37W "SYSTEMATIC NAME" ACDLabs 12.01 "5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid" 37W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[[3-aminocarbonyl-4-(3,4-dimethylphenyl)-5-methyl-thiophen-2-yl]amino]-5-oxidanylidene-pentanoic 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 37W "Create component" 2014-07-02 EBI 37W "Modify descriptor" 2014-09-05 RCSB 37W "Initial release" 2015-05-13 RCSB #