data_19T # _chem_comp.id 19T _chem_comp.name "(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 Cl N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-12 _chem_comp.pdbx_modified_date 2013-12-27 _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 387.883 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 19T _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 4HUI _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 19T C2 C2 C 0 1 Y N N -17.707 32.679 -7.699 2.279 0.462 0.159 C2 19T 1 19T C4 C4 C 0 1 Y N N -16.996 30.501 -7.339 3.045 2.620 0.441 C4 19T 2 19T C5 C5 C 0 1 Y N N -15.796 31.033 -6.828 1.758 3.093 0.270 C5 19T 3 19T C9 C9 C 0 1 Y N N -19.855 35.562 -8.982 2.636 -3.483 -0.092 C9 19T 4 19T O26 O26 O 0 1 N N N -15.343 38.899 -3.786 -6.896 -1.702 0.532 O26 19T 5 19T C24 C24 C 0 1 N N N -14.737 39.195 -4.837 -5.805 -0.923 0.451 C24 19T 6 19T O25 O25 O 0 1 N N N -15.080 40.118 -5.563 -5.655 -0.011 1.229 O25 19T 7 19T C23 C23 C 0 1 N N N -13.480 38.480 -5.250 -4.767 -1.188 -0.609 C23 19T 8 19T C20 C20 C 0 1 Y N N -13.792 37.009 -5.572 -3.653 -0.181 -0.484 C20 19T 9 19T C19 C19 C 0 1 Y N N -14.548 36.658 -6.706 -3.725 1.017 -1.172 C19 19T 10 19T C18 C18 C 0 1 Y N N -14.771 35.280 -7.021 -2.705 1.941 -1.061 C18 19T 11 19T C21 C21 C 0 1 Y N N -13.252 36.021 -4.783 -2.564 -0.454 0.323 C21 19T 12 19T C22 C22 C 0 1 Y N N -13.446 34.695 -5.077 -1.541 0.467 0.439 C22 19T 13 19T C17 C17 C 0 1 Y N N -14.212 34.295 -6.165 -1.607 1.668 -0.255 C17 19T 14 19T N16 N16 N 0 1 N N N -14.441 32.948 -6.363 -0.573 2.601 -0.140 N16 19T 15 19T C6 C6 C 0 1 Y N N -15.598 32.432 -6.822 0.733 2.171 0.038 C6 19T 16 19T C14 C14 C 0 1 N N N -14.700 30.118 -6.343 1.465 4.570 0.332 C14 19T 17 19T C15 C15 C 0 1 N N N -13.644 29.998 -7.436 1.594 5.175 -1.067 C15 19T 18 19T C13 C13 C 0 1 N N N -17.215 28.993 -7.407 4.180 3.579 0.694 C13 19T 19 19T N3 N3 N 0 1 Y N N -17.937 31.334 -7.783 3.271 1.317 0.381 N3 19T 20 19T N7 N7 N 0 1 Y N N -16.542 33.191 -7.246 1.028 0.877 -0.010 N7 19T 21 19T C7 C7 C 0 1 Y N N -18.634 33.603 -8.223 2.574 -0.981 0.094 C7 19T 22 19T C11 C11 C 0 1 Y N N -19.808 33.259 -8.860 3.795 -1.535 0.248 C11 19T 23 19T C10 C10 C 0 1 Y N N -20.517 34.405 -9.295 3.823 -2.908 0.145 C10 19T 24 19T S8 S8 S 0 1 Y N N -18.404 35.256 -8.182 1.388 -2.248 -0.197 S8 19T 25 19T CL1 CL1 CL 0 0 N N N -20.456 37.233 -9.389 2.371 -5.189 -0.275 CL1 19T 26 19T H1 H1 H 0 1 N N N -16.076 39.491 -3.665 -7.533 -1.493 1.228 H1 19T 27 19T H2 H2 H 0 1 N N N -12.749 38.526 -4.430 -4.365 -2.193 -0.481 H2 19T 28 19T H3 H3 H 0 1 N N N -13.061 38.967 -6.143 -5.225 -1.103 -1.595 H3 19T 29 19T H4 H4 H 0 1 N N N -14.960 37.430 -7.339 -4.579 1.228 -1.798 H4 19T 30 19T H5 H5 H 0 1 N N N -15.350 34.997 -7.888 -2.762 2.876 -1.599 H5 19T 31 19T H6 H6 H 0 1 N N N -12.666 36.293 -3.918 -2.513 -1.388 0.863 H6 19T 32 19T H7 H7 H 0 1 N N N -12.992 33.944 -4.447 -0.691 0.253 1.070 H7 19T 33 19T H8 H8 H 0 1 N N N -13.698 32.313 -6.152 -0.769 3.550 -0.185 H8 19T 34 19T H9 H9 H 0 1 N N N -15.118 29.125 -6.121 0.451 4.724 0.703 H9 19T 35 19T H10 H10 H 0 1 N N N -14.245 30.536 -5.433 2.175 5.053 1.003 H10 19T 36 19T H11 H11 H 0 1 N N N -12.837 29.332 -7.095 2.607 5.021 -1.438 H11 19T 37 19T H12 H12 H 0 1 N N N -14.103 29.582 -8.345 0.884 4.692 -1.739 H12 19T 38 19T H13 H13 H 0 1 N N N -13.230 30.993 -7.656 1.382 6.243 -1.022 H13 19T 39 19T H14 H14 H 0 1 N N N -18.200 28.785 -7.849 4.292 3.735 1.767 H14 19T 40 19T H15 H15 H 0 1 N N N -16.430 28.536 -8.028 5.103 3.164 0.290 H15 19T 41 19T H16 H16 H 0 1 N N N -17.172 28.570 -6.392 3.967 4.531 0.208 H16 19T 42 19T H17 H17 H 0 1 N N N -20.144 32.243 -9.008 4.681 -0.947 0.437 H17 19T 43 19T H18 H18 H 0 1 N N N -21.465 34.371 -9.811 4.734 -3.479 0.247 H18 19T 44 # 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 19T CL1 C9 SING N N 1 19T C10 C9 DOUB Y N 2 19T C10 C11 SING Y N 3 19T C9 S8 SING Y N 4 19T C11 C7 DOUB Y N 5 19T C7 S8 SING Y N 6 19T C7 C2 SING N N 7 19T N3 C2 DOUB Y N 8 19T N3 C4 SING Y N 9 19T C2 N7 SING Y N 10 19T C15 C14 SING N N 11 19T C13 C4 SING N N 12 19T C4 C5 DOUB Y N 13 19T N7 C6 DOUB Y N 14 19T C18 C19 DOUB Y N 15 19T C18 C17 SING Y N 16 19T C5 C6 SING Y N 17 19T C5 C14 SING N N 18 19T C6 N16 SING N N 19 19T C19 C20 SING Y N 20 19T N16 C17 SING N N 21 19T C17 C22 DOUB Y N 22 19T C20 C23 SING N N 23 19T C20 C21 DOUB Y N 24 19T O25 C24 DOUB N N 25 19T C23 C24 SING N N 26 19T C22 C21 SING Y N 27 19T C24 O26 SING N N 28 19T O26 H1 SING N N 29 19T C23 H2 SING N N 30 19T C23 H3 SING N N 31 19T C19 H4 SING N N 32 19T C18 H5 SING N N 33 19T C21 H6 SING N N 34 19T C22 H7 SING N N 35 19T N16 H8 SING N N 36 19T C14 H9 SING N N 37 19T C14 H10 SING N N 38 19T C15 H11 SING N N 39 19T C15 H12 SING N N 40 19T C15 H13 SING N N 41 19T C13 H14 SING N N 42 19T C13 H15 SING N N 43 19T C13 H16 SING N N 44 19T C11 H17 SING N N 45 19T C10 H18 SING N N 46 # 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 19T SMILES ACDLabs 12.01 "Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c(n2)C)CC)cc3" 19T InChI InChI 1.03 "InChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)" 19T InChIKey InChI 1.03 FDVSPBLZPJMXFV-UHFFFAOYSA-N 19T SMILES_CANONICAL CACTVS 3.370 "CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3" 19T SMILES CACTVS 3.370 "CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3" 19T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C" 19T SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)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 19T "SYSTEMATIC NAME" ACDLabs 12.01 "(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid" 19T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[[2-(5-chloranylthiophen-2-yl)-5-ethyl-6-methyl-pyrimidin-4-yl]amino]phenyl]ethanoic 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 19T "Create component" 2012-11-12 RCSB 19T "Initial release" 2014-01-01 RCSB #