data_31W # _chem_comp.id 31W _chem_comp.name "1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F3 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 2014-05-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 433.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31W _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 4PMP _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 31W C2 C1 C 0 1 N N N 31.422 -34.656 -9.874 -2.816 3.705 1.226 C2 31W 1 31W C3 C2 C 0 1 N N N 31.812 -35.616 -8.792 -3.305 4.371 -0.062 C3 31W 2 31W C5 C3 C 0 1 Y N N 31.545 -33.688 -5.917 -3.425 0.988 -0.731 C5 31W 3 31W C7 C4 C 0 1 Y N N 30.342 -34.218 -3.878 -3.751 -1.238 0.110 C7 31W 4 31W C9 C5 C 0 1 Y N N 27.692 -34.409 -1.421 -3.405 -4.788 0.829 C9 31W 5 31W C10 C6 C 0 1 Y N N 26.832 -33.882 -2.303 -2.312 -4.921 0.070 C10 31W 6 31W C11 C7 C 0 1 Y N N 31.503 -34.779 -3.345 -4.884 -0.806 0.802 C11 31W 7 31W C12 C8 C 0 1 Y N N 32.663 -34.823 -4.101 -5.275 0.515 0.722 C12 31W 8 31W C13 C9 C 0 1 Y N N 32.681 -34.284 -5.379 -4.548 1.410 -0.043 C13 31W 9 31W C15 C10 C 0 1 Y N N 36.915 -32.135 -7.733 2.247 1.000 -0.596 C15 31W 10 31W C18 C11 C 0 1 N N N 39.826 -28.936 -8.845 5.780 -0.992 -0.118 C18 31W 11 31W C20 C12 C 0 1 Y N N 36.729 -31.853 -10.110 2.470 2.003 1.577 C20 31W 12 31W O1 O1 O 0 1 N N N 33.924 -31.513 -7.388 -0.102 1.061 -1.347 O1 31W 13 31W C C13 C 0 1 N N N 33.869 -32.517 -8.085 -0.377 2.015 -0.645 C 31W 14 31W N2 N1 N 0 1 N N N 34.916 -32.931 -8.854 0.539 2.505 0.214 N2 31W 15 31W C14 C14 C 0 1 Y N N 36.197 -32.318 -8.911 1.756 1.834 0.399 C14 31W 16 31W C19 C15 C 0 1 Y N N 37.943 -31.184 -10.126 3.669 1.342 1.759 C19 31W 17 31W C17 C16 C 0 1 Y N N 38.639 -30.983 -8.938 4.157 0.505 0.766 C17 31W 18 31W O O2 O 0 1 N N N 39.863 -30.280 -8.880 5.337 -0.146 0.945 O 31W 19 31W F2 F1 F 0 1 N N N 39.355 -28.412 -9.959 7.001 -1.579 0.230 F2 31W 20 31W F1 F2 F 0 1 N N N 39.092 -28.478 -7.845 4.829 -1.993 -0.343 F1 31W 21 31W F F3 F 0 1 N N N 41.026 -28.422 -8.686 5.942 -0.233 -1.281 F 31W 22 31W C16 C17 C 0 1 Y N N 38.130 -31.470 -7.744 3.444 0.335 -0.412 C16 31W 23 31W N N2 N 0 1 N N N 32.710 -33.302 -8.119 -1.596 2.583 -0.725 N 31W 24 31W C1 C18 C 0 1 N N N 32.666 -34.429 -9.083 -1.883 3.812 0.019 C1 31W 25 31W C4 C19 C 0 1 N N N 31.585 -32.956 -7.241 -2.636 1.971 -1.557 C4 31W 26 31W C6 C20 C 0 1 Y N N 30.371 -33.684 -5.165 -3.023 -0.330 -0.659 C6 31W 27 31W C8 C21 C 0 1 Y N N 29.090 -34.185 -3.098 -3.326 -2.652 0.191 C8 31W 28 31W S S1 S 0 1 Y N N 27.620 -33.572 -3.779 -1.934 -3.350 -0.632 S 31W 29 31W N1 N3 N 0 1 Y N N 28.984 -34.588 -1.863 -3.927 -3.584 0.874 N1 31W 30 31W H1 H1 H 0 1 N N N 30.554 -33.995 -9.736 -2.610 4.351 2.080 H1 31W 31 31W H2 H2 H 0 1 N N N 31.488 -34.959 -10.929 -3.217 2.721 1.467 H2 31W 32 31W H3 H3 H 0 1 N N N 31.230 -35.660 -7.859 -4.027 3.825 -0.668 H3 31W 33 31W H4 H4 H 0 1 N N N 32.165 -36.625 -9.052 -3.421 5.455 -0.055 H4 31W 34 31W H5 H5 H 0 1 N N N 27.389 -34.678 -0.420 -3.835 -5.620 1.368 H5 31W 35 31W H6 H6 H 0 1 N N N 25.789 -33.683 -2.106 -1.757 -5.834 -0.085 H6 31W 36 31W H7 H7 H 0 1 N N N 31.497 -35.179 -2.342 -5.452 -1.504 1.399 H7 31W 37 31W H8 H8 H 0 1 N N N 33.555 -35.278 -3.695 -6.151 0.850 1.257 H8 31W 38 31W H9 H9 H 0 1 N N N 33.588 -34.328 -5.964 -4.859 2.442 -0.103 H9 31W 39 31W H10 H10 H 0 1 N N N 36.521 -32.515 -6.802 1.692 0.867 -1.513 H10 31W 40 31W H11 H11 H 0 1 N N N 36.193 -32.014 -11.034 2.089 2.652 2.352 H11 31W 41 31W H12 H12 H 0 1 N N N 34.770 -33.737 -9.428 0.357 3.322 0.704 H12 31W 42 31W H13 H13 H 0 1 N N N 38.348 -30.820 -11.059 4.225 1.474 2.675 H13 31W 43 31W H14 H14 H 0 1 N N N 38.679 -31.331 -6.825 3.824 -0.317 -1.184 H14 31W 44 31W H15 H15 H 0 1 N N N 33.608 -34.641 -9.611 -1.063 4.528 0.078 H15 31W 45 31W H16 H16 H 0 1 N N N 31.638 -31.878 -7.031 -2.171 1.451 -2.395 H16 31W 46 31W H17 H17 H 0 1 N N N 30.653 -33.179 -7.780 -3.302 2.746 -1.934 H17 31W 47 31W H18 H18 H 0 1 N N N 29.471 -33.261 -5.586 -2.146 -0.659 -1.197 H18 31W 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 31W C19 C20 DOUB Y N 1 31W C19 C17 SING Y N 2 31W C20 C14 SING Y N 3 31W F2 C18 SING N N 4 31W C2 C1 SING N N 5 31W C2 C3 SING N N 6 31W C1 C3 SING N N 7 31W C1 N SING N N 8 31W C17 O SING N N 9 31W C17 C16 DOUB Y N 10 31W C14 N2 SING N N 11 31W C14 C15 DOUB Y N 12 31W O C18 SING N N 13 31W N2 C SING N N 14 31W C18 F SING N N 15 31W C18 F1 SING N N 16 31W N C SING N N 17 31W N C4 SING N N 18 31W C O1 DOUB N N 19 31W C16 C15 SING Y N 20 31W C4 C5 SING N N 21 31W C5 C13 DOUB Y N 22 31W C5 C6 SING Y N 23 31W C13 C12 SING Y N 24 31W C6 C7 DOUB Y N 25 31W C12 C11 DOUB Y N 26 31W C7 C11 SING Y N 27 31W C7 C8 SING N N 28 31W S C8 SING Y N 29 31W S C10 SING Y N 30 31W C8 N1 DOUB Y N 31 31W C10 C9 DOUB Y N 32 31W N1 C9 SING Y N 33 31W C2 H1 SING N N 34 31W C2 H2 SING N N 35 31W C3 H3 SING N N 36 31W C3 H4 SING N N 37 31W C9 H5 SING N N 38 31W C10 H6 SING N N 39 31W C11 H7 SING N N 40 31W C12 H8 SING N N 41 31W C13 H9 SING N N 42 31W C15 H10 SING N N 43 31W C20 H11 SING N N 44 31W N2 H12 SING N N 45 31W C19 H13 SING N N 46 31W C16 H14 SING N N 47 31W C1 H15 SING N N 48 31W C4 H16 SING N N 49 31W C4 H17 SING N N 50 31W C6 H18 SING N N 51 # 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 31W SMILES ACDLabs 12.01 "FC(F)(F)Oc1ccc(cc1)NC(=O)N(C2CC2)Cc3cccc(c3)c4nccs4" 31W InChI InChI 1.03 "InChI=1S/C21H18F3N3O2S/c22-21(23,24)29-18-8-4-16(5-9-18)26-20(28)27(17-6-7-17)13-14-2-1-3-15(12-14)19-25-10-11-30-19/h1-5,8-12,17H,6-7,13H2,(H,26,28)" 31W InChIKey InChI 1.03 VXBUABPTAFKXED-UHFFFAOYSA-N 31W SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1ccc(NC(=O)N(Cc2cccc(c2)c3sccn3)C4CC4)cc1" 31W SMILES CACTVS 3.385 "FC(F)(F)Oc1ccc(NC(=O)N(Cc2cccc(c2)c3sccn3)C4CC4)cc1" 31W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2nccs2)CN(C3CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F" 31W SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2nccs2)CN(C3CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F" # 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 31W "SYSTEMATIC NAME" ACDLabs 12.01 "1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea" 31W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-cyclopropyl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethyloxy)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 31W "Create component" 2014-05-22 RCSB 31W "Initial release" 2014-06-18 RCSB 31W "Modify descriptor" 2014-09-05 RCSB #