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 
# 
