data_ZYS # _chem_comp.id ZYS _chem_comp.name "[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-03 _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 275.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZYS _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 2WMS _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 ZYS CAA CAA C 0 1 N N N 16.471 -3.018 6.034 -4.375 0.378 -1.184 CAA ZYS 1 ZYS CAS CAS C 0 1 N N N 16.459 -1.740 6.865 -4.159 -0.630 -0.053 CAS ZYS 2 ZYS CAB CAB C 0 1 N N N 17.789 -1.008 6.729 -4.317 0.076 1.296 CAB ZYS 3 ZYS CAC CAC C 0 1 N N N 16.179 -2.056 8.330 -5.192 -1.753 -0.165 CAC ZYS 4 ZYS NAL NAL N 0 1 N N N 15.391 -0.862 6.372 -2.811 -1.195 -0.153 NAL ZYS 5 ZYS CAQ CAQ C 0 1 Y N N 14.128 -1.101 6.699 -1.712 -0.370 -0.079 CAQ ZYS 6 ZYS SAM SAM S 0 1 Y N N 13.626 -2.386 7.641 -0.091 -0.902 -0.182 SAM ZYS 7 ZYS NAK NAK N 0 1 Y N N 13.073 -0.374 6.314 -1.766 0.922 0.074 NAK ZYS 8 ZYS CAO CAO C 0 1 Y N N 11.903 -0.838 6.792 -0.627 1.571 0.127 CAO ZYS 9 ZYS NAD NAD N 0 1 N N N 10.738 -0.256 6.538 -0.543 2.945 0.286 NAD ZYS 10 ZYS CAR CAR C 0 1 Y N N 12.014 -1.990 7.563 0.482 0.753 0.005 CAR ZYS 11 ZYS CAN CAN C 0 1 N N N 10.876 -2.734 8.253 1.826 1.169 0.024 CAN ZYS 12 ZYS OAE OAE O 0 1 N N N 9.718 -2.347 8.124 2.096 2.358 0.039 OAE ZYS 13 ZYS CAP CAP C 0 1 Y N N 11.199 -3.962 9.108 2.912 0.163 0.027 CAP ZYS 14 ZYS CAI CAI C 0 1 Y N N 12.496 -4.457 9.153 4.162 0.480 -0.506 CAI ZYS 15 ZYS CAG CAG C 0 1 Y N N 12.787 -5.578 9.920 5.170 -0.462 -0.501 CAG ZYS 16 ZYS CAF CAF C 0 1 Y N N 11.781 -6.211 10.637 4.943 -1.719 0.031 CAF ZYS 17 ZYS CAH CAH C 0 1 Y N N 10.485 -5.722 10.586 3.706 -2.039 0.561 CAH ZYS 18 ZYS CAJ CAJ C 0 1 Y N N 10.192 -4.608 9.811 2.692 -1.104 0.567 CAJ ZYS 19 ZYS HAA1 HAA1 H 0 0 N N N 16.474 -2.761 4.965 -3.639 1.178 -1.104 HAA1 ZYS 20 ZYS HAA2 HAA2 H 0 0 N N N 17.372 -3.602 6.273 -4.263 -0.125 -2.144 HAA2 ZYS 21 ZYS HAA3 HAA3 H 0 0 N N N 15.576 -3.614 6.265 -5.378 0.798 -1.109 HAA3 ZYS 22 ZYS HAB1 HAB1 H 0 0 N N N 18.004 -0.832 5.665 -5.319 0.496 1.371 HAB1 ZYS 23 ZYS HAB2 HAB2 H 0 0 N N N 17.732 -0.044 7.256 -4.162 -0.642 2.102 HAB2 ZYS 24 ZYS HAB3 HAB3 H 0 0 N N N 18.591 -1.620 7.168 -3.580 0.876 1.376 HAB3 ZYS 25 ZYS HAC1 HAC1 H 0 0 N N N 16.112 -3.146 8.464 -5.079 -2.255 -1.126 HAC1 ZYS 26 ZYS HAC2 HAC2 H 0 0 N N N 16.995 -1.660 8.953 -5.038 -2.470 0.641 HAC2 ZYS 27 ZYS HAC3 HAC3 H 0 0 N N N 15.229 -1.590 8.630 -6.195 -1.332 -0.090 HAC3 ZYS 28 ZYS HAD1 HAD1 H 0 0 N N N 10.244 -0.110 7.395 -1.352 3.474 0.365 HAD1 ZYS 29 ZYS HAD2 HAD2 H 0 0 N N N 10.896 0.624 6.090 0.325 3.377 0.319 HAD2 ZYS 30 ZYS HAI HAI H 0 1 N N N 13.279 -3.970 8.591 4.340 1.461 -0.922 HAI ZYS 31 ZYS HAJ HAJ H 0 1 N N N 9.177 -4.243 9.755 1.728 -1.354 0.985 HAJ ZYS 32 ZYS HAG HAG H 0 1 N N N 13.797 -5.958 9.959 6.138 -0.217 -0.913 HAG ZYS 33 ZYS HAF HAF H 0 1 N N N 12.008 -7.083 11.233 5.735 -2.453 0.032 HAF ZYS 34 ZYS HAH HAH H 0 1 N N N 9.702 -6.208 11.150 3.535 -3.023 0.974 HAH ZYS 35 ZYS HAL HAL H 0 1 N N N 15.600 0.051 6.723 -2.693 -2.150 -0.273 HAL ZYS 36 # 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 ZYS CAA CAS SING N N 1 ZYS CAS CAB SING N N 2 ZYS CAS CAC SING N N 3 ZYS CAS NAL SING N N 4 ZYS NAL CAQ SING N N 5 ZYS CAQ SAM SING Y N 6 ZYS CAQ NAK DOUB Y N 7 ZYS SAM CAR SING Y N 8 ZYS NAK CAO SING Y N 9 ZYS CAO NAD SING N N 10 ZYS CAO CAR DOUB Y N 11 ZYS CAR CAN SING N N 12 ZYS CAN OAE DOUB N N 13 ZYS CAN CAP SING N N 14 ZYS CAP CAI SING Y N 15 ZYS CAP CAJ DOUB Y N 16 ZYS CAI CAG DOUB Y N 17 ZYS CAG CAF SING Y N 18 ZYS CAF CAH DOUB Y N 19 ZYS CAH CAJ SING Y N 20 ZYS CAA HAA1 SING N N 21 ZYS CAA HAA2 SING N N 22 ZYS CAA HAA3 SING N N 23 ZYS CAB HAB1 SING N N 24 ZYS CAB HAB2 SING N N 25 ZYS CAB HAB3 SING N N 26 ZYS CAC HAC1 SING N N 27 ZYS CAC HAC2 SING N N 28 ZYS CAC HAC3 SING N N 29 ZYS NAD HAD1 SING N N 30 ZYS NAD HAD2 SING N N 31 ZYS CAI HAI SING N N 32 ZYS CAJ HAJ SING N N 33 ZYS CAG HAG SING N N 34 ZYS CAF HAF SING N N 35 ZYS CAH HAH SING N N 36 ZYS NAL HAL SING N N 37 # 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 ZYS SMILES ACDLabs 10.04 "O=C(c1sc(nc1N)NC(C)(C)C)c2ccccc2" ZYS SMILES_CANONICAL CACTVS 3.352 "CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2" ZYS SMILES CACTVS 3.352 "CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2" ZYS SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)(C)Nc1nc(c(s1)C(=O)c2ccccc2)N" ZYS SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)(C)Nc1nc(c(s1)C(=O)c2ccccc2)N" ZYS InChI InChI 1.03 "InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)" ZYS InChIKey InChI 1.03 KEHNGAHNKVLUSC-UHFFFAOYSA-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 ZYS "SYSTEMATIC NAME" ACDLabs 10.04 "[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone" ZYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-phenyl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZYS "Create component" 2009-07-03 EBI ZYS "Modify aromatic_flag" 2011-06-04 RCSB ZYS "Modify descriptor" 2011-06-04 RCSB #