data_HIZ # _chem_comp.id HIZ _chem_comp.name "1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 Cl F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 420.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HIZ _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 3IW8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HIZ NAA NAA N 0 1 N N N 22.030 -0.759 16.852 3.687 -1.499 1.732 NAA HIZ 1 HIZ OAB OAB O 0 1 N N N 17.909 4.511 18.235 -2.719 -1.067 -0.352 OAB HIZ 2 HIZ FAC FAC F 0 1 N N N 13.876 9.033 17.048 -8.712 -0.567 -0.317 FAC HIZ 3 HIZ CLAD CLAD CL 0 0 N N N 14.438 7.918 19.624 -8.189 2.331 -0.418 CLAD HIZ 4 HIZ CAE CAE C 0 1 Y N N 24.352 5.038 20.976 10.223 0.956 -0.022 CAE HIZ 5 HIZ CAF CAF C 0 1 Y N N 23.242 4.481 20.339 9.635 0.560 -1.209 CAF HIZ 6 HIZ CAG CAG C 0 1 Y N N 25.339 4.215 21.534 9.440 1.438 1.010 CAG HIZ 7 HIZ CAH CAH C 0 1 Y N N 23.141 3.093 20.275 8.264 0.648 -1.364 CAH HIZ 8 HIZ CAI CAI C 0 1 Y N N 25.235 2.827 21.469 8.070 1.531 0.853 CAI HIZ 9 HIZ CAJ CAJ C 0 1 Y N N 15.871 8.248 15.942 -6.500 -1.240 0.197 CAJ HIZ 10 HIZ CAK CAK C 0 1 Y N N 17.083 7.554 15.998 -5.182 -0.912 0.449 CAK HIZ 11 HIZ CAL CAL C 0 1 Y N N 20.177 0.854 18.877 1.349 -2.400 -0.632 CAL HIZ 12 HIZ CAM CAM C 0 1 Y N N 16.694 7.058 18.321 -5.710 1.416 0.168 CAM HIZ 13 HIZ CAN CAN C 0 1 N N N 24.012 0.887 20.756 5.987 1.227 -0.501 CAN HIZ 14 HIZ CAO CAO C 0 1 N N N 22.862 -0.514 19.160 3.955 -0.006 -0.191 CAO HIZ 15 HIZ NAP NAP N 0 1 Y N N 21.272 2.440 17.600 1.094 -0.501 0.516 NAP HIZ 16 HIZ NAQ NAQ N 0 1 N N N 18.681 6.285 17.123 -3.448 0.753 0.691 NAQ HIZ 17 HIZ NAR NAR N 0 1 N N N 20.007 4.436 17.483 -1.183 0.190 0.644 NAR HIZ 18 HIZ OAS OAS O 0 1 N N N 22.752 0.264 20.401 5.379 0.008 -0.071 OAS HIZ 19 HIZ SAT SAT S 0 1 Y N N 19.158 2.210 18.900 -0.386 -2.096 -0.665 SAT HIZ 20 HIZ CAU CAU C 0 1 N N N 18.825 5.053 17.625 -2.459 -0.077 0.304 CAU HIZ 21 HIZ CAV CAV C 0 1 Y N N 24.127 2.269 20.832 7.481 1.131 -0.332 CAV HIZ 22 HIZ CAW CAW C 0 1 Y N N 15.062 8.358 17.073 -7.424 -0.244 -0.070 CAW HIZ 23 HIZ CAX CAX C 0 1 Y N N 17.516 6.962 17.187 -4.783 0.418 0.435 CAX HIZ 24 HIZ CAY CAY C 0 1 Y N N 15.480 7.759 18.255 -7.029 1.084 -0.084 CAY HIZ 25 HIZ CAZ CAZ C 0 1 Y N N 21.254 1.191 18.126 1.929 -1.414 0.056 CAZ HIZ 26 HIZ CBA CBA C 0 1 Y N N 20.213 3.187 17.938 -0.163 -0.666 0.244 CBA HIZ 27 HIZ CBB CBB C 0 1 N N S 22.424 0.218 17.870 3.415 -1.353 0.295 CBB HIZ 28 HIZ HNAA HNAA H 0 0 N N N 21.748 -0.280 16.021 3.243 -0.763 2.260 HNAA HIZ 29 HIZ HNAB HNAB H 0 0 N N N 22.805 -1.356 16.646 3.397 -2.408 2.063 HNAB HIZ 30 HIZ HAE HAE H 0 1 N N N 24.451 6.112 21.039 11.293 0.884 0.100 HAE HIZ 31 HIZ HAF HAF H 0 1 N N N 22.479 5.111 19.906 10.246 0.183 -2.015 HAF HIZ 32 HIZ HAG HAG H 0 1 N N N 26.192 4.663 22.021 9.899 1.743 1.939 HAG HIZ 33 HIZ HAH HAH H 0 1 N N N 22.288 2.645 19.788 7.804 0.339 -2.291 HAH HIZ 34 HIZ HAI HAI H 0 1 N N N 25.997 2.196 21.903 7.458 1.909 1.659 HAI HIZ 35 HIZ HAJ HAJ H 0 1 N N N 15.558 8.703 15.014 -6.808 -2.275 0.203 HAJ HIZ 36 HIZ HAK HAK H 0 1 N N N 17.693 7.474 15.110 -4.462 -1.689 0.657 HAK HIZ 37 HIZ HAL HAL H 0 1 N N N 20.002 -0.093 19.365 1.855 -3.240 -1.084 HAL HIZ 38 HIZ HAM HAM H 0 1 N N N 16.997 6.591 19.247 -5.403 2.451 0.157 HAM HIZ 39 HIZ HAN HAN H 0 1 N N N 24.262 0.509 21.759 5.750 1.401 -1.551 HAN HIZ 40 HIZ HANA HANA H 0 0 N N N 24.732 0.568 19.988 5.606 2.054 0.099 HANA HIZ 41 HIZ HAO HAO H 0 1 N N N 22.222 -1.402 19.269 3.532 0.795 0.415 HAO HIZ 42 HIZ HAOA HAOA H 0 0 N N N 23.919 -0.794 19.038 3.677 0.142 -1.234 HAOA HIZ 43 HIZ HNAQ HNAQ H 0 0 N N N 19.467 6.720 16.684 -3.234 1.582 1.148 HNAQ HIZ 44 HIZ HNAR HNAR H 0 0 N N N 20.755 4.917 17.027 -0.975 0.980 1.167 HNAR HIZ 45 HIZ HBB HBB H 0 1 N N N 23.284 0.807 17.517 3.905 -2.159 -0.251 HBB HIZ 46 # 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 HIZ NAA CBB SING N N 1 HIZ NAA HNAA SING N N 2 HIZ NAA HNAB SING N N 3 HIZ CAU OAB DOUB N N 4 HIZ FAC CAW SING N N 5 HIZ CAY CLAD SING N N 6 HIZ CAF CAE DOUB Y N 7 HIZ CAE CAG SING Y N 8 HIZ CAE HAE SING N N 9 HIZ CAH CAF SING Y N 10 HIZ CAF HAF SING N N 11 HIZ CAI CAG DOUB Y N 12 HIZ CAG HAG SING N N 13 HIZ CAH CAV DOUB Y N 14 HIZ CAH HAH SING N N 15 HIZ CAV CAI SING Y N 16 HIZ CAI HAI SING N N 17 HIZ CAJ CAK DOUB Y N 18 HIZ CAJ CAW SING Y N 19 HIZ CAJ HAJ SING N N 20 HIZ CAK CAX SING Y N 21 HIZ CAK HAK SING N N 22 HIZ CAZ CAL DOUB Y N 23 HIZ CAL SAT SING Y N 24 HIZ CAL HAL SING N N 25 HIZ CAX CAM DOUB Y N 26 HIZ CAY CAM SING Y N 27 HIZ CAM HAM SING N N 28 HIZ OAS CAN SING N N 29 HIZ CAN CAV SING N N 30 HIZ CAN HAN SING N N 31 HIZ CAN HANA SING N N 32 HIZ CBB CAO SING N N 33 HIZ CAO OAS SING N N 34 HIZ CAO HAO SING N N 35 HIZ CAO HAOA SING N N 36 HIZ NAP CBA DOUB Y N 37 HIZ NAP CAZ SING Y N 38 HIZ NAQ CAX SING N N 39 HIZ NAQ CAU SING N N 40 HIZ NAQ HNAQ SING N N 41 HIZ NAR CAU SING N N 42 HIZ NAR CBA SING N N 43 HIZ NAR HNAR SING N N 44 HIZ CBA SAT SING Y N 45 HIZ CAW CAY DOUB Y N 46 HIZ CBB CAZ SING N N 47 HIZ CBB HBB SING N N 48 # 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 HIZ SMILES ACDLabs 11.02 "O=C(Nc1nc(cs1)C(N)COCc2ccccc2)Nc3ccc(F)c(Cl)c3" HIZ SMILES_CANONICAL CACTVS 3.352 "N[C@H](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2" HIZ SMILES CACTVS 3.352 "N[CH](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2" HIZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC[C@H](c2csc(n2)NC(=O)Nc3ccc(c(c3)Cl)F)N" HIZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COCC(c2csc(n2)NC(=O)Nc3ccc(c(c3)Cl)F)N" HIZ InChI InChI 1.03 "InChI=1S/C19H18ClFN4O2S/c20-14-8-13(6-7-15(14)21)23-18(26)25-19-24-17(11-28-19)16(22)10-27-9-12-4-2-1-3-5-12/h1-8,11,16H,9-10,22H2,(H2,23,24,25,26)/t16-/m1/s1" HIZ InChIKey InChI 1.03 DUYHXVUZFOXOBB-MRXNPFEDSA-N # 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 HIZ "SYSTEMATIC NAME" ACDLabs 11.02 "1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea" HIZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-[4-[(1S)-1-azanyl-2-phenylmethoxy-ethyl]-1,3-thiazol-2-yl]-3-(3-chloro-4-fluoro-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 HIZ "Create component" 2009-09-04 PDBJ HIZ "Modify aromatic_flag" 2011-06-04 RCSB HIZ "Modify descriptor" 2011-06-04 RCSB #