data_1K9 # _chem_comp.id 1K9 _chem_comp.name "1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F3 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-04 _chem_comp.pdbx_modified_date 2013-04-05 _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 481.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1K9 _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 4JA8 _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 1K9 FAD FAD F 0 1 N N N -1.642 -8.563 28.957 -6.550 -0.875 -1.928 FAD 1K9 1 1K9 CBE CBE C 0 1 N N N -2.616 -9.281 29.244 -6.586 -0.673 -0.544 CBE 1K9 2 1K9 FAE FAE F 0 1 N N N -3.634 -8.478 29.594 -6.899 0.664 -0.276 FAE 1K9 3 1K9 FAF FAF F 0 1 N N N -2.335 -10.027 30.316 -7.558 -1.502 0.024 FAF 1K9 4 1K9 CAZ CAZ C 0 1 Y N N -2.985 -10.116 28.180 -5.239 -1.001 0.046 CAZ 1K9 5 1K9 CAO CAO C 0 1 Y N N -2.267 -11.337 27.956 -4.276 -0.016 0.160 CAO 1K9 6 1K9 CAJ CAJ C 0 1 Y N N -4.044 -9.752 27.319 -4.969 -2.286 0.479 CAJ 1K9 7 1K9 CAG CAG C 0 1 Y N N -4.498 -10.592 26.305 -3.734 -2.592 1.022 CAG 1K9 8 1K9 CAI CAI C 0 1 Y N N -3.778 -11.798 26.055 -2.766 -1.613 1.134 CAI 1K9 9 1K9 CAX CAX C 0 1 Y N N -2.675 -12.170 26.862 -3.035 -0.320 0.704 CAX 1K9 10 1K9 NAS NAS N 0 1 N N N -2.168 -13.387 26.548 -2.057 0.674 0.816 NAS 1K9 11 1K9 CAW CAW C 0 1 N N N -1.360 -14.138 27.372 -0.755 0.357 0.672 CAW 1K9 12 1K9 OAA OAA O 0 1 N N N -0.797 -13.687 28.313 -0.436 -0.772 0.353 OAA 1K9 13 1K9 NAT NAT N 0 1 N N N -1.150 -15.403 26.854 0.193 1.291 0.881 NAT 1K9 14 1K9 CBB CBB C 0 1 Y N N -0.503 -16.395 27.532 1.538 0.990 0.640 CBB 1K9 15 1K9 CAP CAP C 0 1 Y N N 0.332 -16.188 28.618 2.013 -0.295 0.854 CAP 1K9 16 1K9 CBA CBA C 0 1 Y N N 0.943 -17.310 29.274 3.341 -0.591 0.615 CBA 1K9 17 1K9 SBF SBF S 0 1 N N N 2.005 -17.022 30.724 3.938 -2.226 0.889 S 1K9 18 1K9 OAB OAB O 0 1 N N N 2.740 -18.178 31.020 5.338 -2.111 1.106 OAB 1K9 19 1K9 OAC OAC O 0 1 N N N 2.725 -15.697 30.419 3.054 -2.825 1.826 OAC 1K9 20 1K9 NAU NAU N 0 1 N N N 1.000 -16.727 31.971 3.752 -3.060 -0.529 NAU 1K9 21 1K9 CBD CBD C 0 1 N N N 0.315 -17.905 32.540 4.511 -2.664 -1.718 CBD 1K9 22 1K9 CAQ CAQ C 0 1 N N N -0.503 -17.573 33.747 3.824 -2.812 -3.077 CAQ 1K9 23 1K9 CAR CAR C 0 1 N N N 0.714 -18.467 33.870 4.947 -3.771 -2.679 CAR 1K9 24 1K9 CAL CAL C 0 1 Y N N 0.729 -18.627 28.808 4.205 0.390 0.162 CAL 1K9 25 1K9 CAM CAM C 0 1 Y N N -0.173 -18.788 27.751 3.746 1.674 -0.056 CAM 1K9 26 1K9 CBC CBC C 0 1 Y N N -0.774 -17.715 27.074 2.408 1.983 0.176 CBC 1K9 27 1K9 CAY CAY C 0 1 Y N N -1.634 -18.054 25.999 1.909 3.359 -0.062 CAY 1K9 28 1K9 CAK CAK C 0 1 Y N N -1.282 -18.760 24.864 2.548 4.491 0.441 CAK 1K9 29 1K9 CAH CAH C 0 1 Y N N -2.330 -18.955 24.014 1.969 5.648 0.128 CAH 1K9 30 1K9 SAV SAV S 0 1 Y N N -3.666 -18.322 24.634 0.538 5.356 -0.851 SAV 1K9 31 1K9 CAN CAN C 0 1 Y N N -2.934 -17.740 26.075 0.804 3.619 -0.786 CAN 1K9 32 1K9 H1 H1 H 0 1 N N N -1.442 -11.621 28.593 -4.489 0.988 -0.175 H1 1K9 33 1K9 H2 H2 H 0 1 N N N -4.517 -8.790 27.451 -5.724 -3.053 0.393 H2 1K9 34 1K9 H3 H3 H 0 1 N N N -5.372 -10.337 25.724 -3.527 -3.596 1.360 H3 1K9 35 1K9 H4 H4 H 0 1 N N N -4.079 -12.437 25.238 -1.803 -1.852 1.559 H4 1K9 36 1K9 H5 H5 H 0 1 N N N -2.398 -13.767 25.652 -2.316 1.591 0.996 H5 1K9 37 1K9 H6 H6 H 0 1 N N N -1.490 -15.601 25.935 -0.056 2.173 1.199 H6 1K9 38 1K9 H7 H7 H 0 1 N N N 0.523 -15.185 28.970 1.343 -1.066 1.207 H7 1K9 39 1K9 H8 H8 H 0 1 N N N 1.534 -16.301 32.701 3.139 -3.811 -0.573 H8 1K9 40 1K9 H9 H9 H 0 1 N N N -0.132 -18.612 31.825 5.185 -1.818 -1.584 H9 1K9 41 1K9 H10 H10 H 0 1 N N N -0.483 -16.555 34.163 2.807 -3.204 -3.086 H10 1K9 42 1K9 H11 H11 H 0 1 N N N -1.512 -17.997 33.862 4.047 -2.064 -3.837 H11 1K9 43 1K9 H12 H12 H 0 1 N N N 0.591 -19.541 34.074 5.909 -3.654 -3.178 H12 1K9 44 1K9 H13 H13 H 0 1 N N N 1.620 -18.099 34.375 4.670 -4.795 -2.427 H13 1K9 45 1K9 H14 H14 H 0 1 N N N 1.239 -19.471 29.248 5.241 0.151 -0.023 H14 1K9 46 1K9 H15 H15 H 0 1 N N N -0.420 -19.792 27.439 4.423 2.438 -0.409 H15 1K9 47 1K9 H16 H16 H 0 1 N N N -0.282 -19.119 24.671 3.445 4.434 1.040 H16 1K9 48 1K9 H17 H17 H 0 1 N N N -2.269 -19.462 23.062 2.324 6.621 0.431 H17 1K9 49 1K9 H18 H18 H 0 1 N N N -3.426 -17.222 26.885 0.180 2.874 -1.258 H18 1K9 50 # 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 1K9 CAH SAV SING Y N 1 1K9 CAH CAK DOUB Y N 2 1K9 SAV CAN SING Y N 3 1K9 CAK CAY SING Y N 4 1K9 CAY CAN DOUB Y N 5 1K9 CAY CBC SING N N 6 1K9 CAI CAG DOUB Y N 7 1K9 CAI CAX SING Y N 8 1K9 CAG CAJ SING Y N 9 1K9 NAS CAX SING N N 10 1K9 NAS CAW SING N N 11 1K9 NAT CAW SING N N 12 1K9 NAT CBB SING N N 13 1K9 CAX CAO DOUB Y N 14 1K9 CBC CBB DOUB Y N 15 1K9 CBC CAM SING Y N 16 1K9 CAJ CAZ DOUB Y N 17 1K9 CAW OAA DOUB N N 18 1K9 CBB CAP SING Y N 19 1K9 CAM CAL DOUB Y N 20 1K9 CAO CAZ SING Y N 21 1K9 CAZ CBE SING N N 22 1K9 CAP CBA DOUB Y N 23 1K9 CAL CBA SING Y N 24 1K9 FAD CBE SING N N 25 1K9 CBE FAE SING N N 26 1K9 CBE FAF SING N N 27 1K9 CBA SBF SING N N 28 1K9 OAC SBF DOUB N N 29 1K9 SBF OAB DOUB N N 30 1K9 SBF NAU SING N N 31 1K9 NAU CBD SING N N 32 1K9 CBD CAQ SING N N 33 1K9 CBD CAR SING N N 34 1K9 CAQ CAR SING N N 35 1K9 CAO H1 SING N N 36 1K9 CAJ H2 SING N N 37 1K9 CAG H3 SING N N 38 1K9 CAI H4 SING N N 39 1K9 NAS H5 SING N N 40 1K9 NAT H6 SING N N 41 1K9 CAP H7 SING N N 42 1K9 NAU H8 SING N N 43 1K9 CBD H9 SING N N 44 1K9 CAQ H10 SING N N 45 1K9 CAQ H11 SING N N 46 1K9 CAR H12 SING N N 47 1K9 CAR H13 SING N N 48 1K9 CAL H14 SING N N 49 1K9 CAM H15 SING N N 50 1K9 CAK H16 SING N N 51 1K9 CAH H17 SING N N 52 1K9 CAN H18 SING N N 53 # 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 1K9 InChI InChI 1.03 "InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)" 1K9 InChIKey InChI 1.03 CCAWRGNYALGPQH-UHFFFAOYSA-N 1K9 SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1" 1K9 SMILES CACTVS 3.370 "FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1" 1K9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F" 1K9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(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 1K9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)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 1K9 "Create component" 2013-03-04 RCSB 1K9 "Initial release" 2013-04-10 RCSB #