data_ZYA
# 
_chem_comp.id                                    ZYA 
_chem_comp.name                                  "BENZOYL-TYROSINE-ALANINE-METHYL KETONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        384.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZYA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AIM 
_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 
ZYA C1   C1   C 0 1 N N N 97.401  20.915 -15.504 -0.207 -0.927 -0.403 C1   ZYA 1  
ZYA C2   C2   C 0 1 N N N 96.947  21.549 -17.837 -1.377 -1.350 -2.484 C2   ZYA 2  
ZYA C3   C3   C 0 1 Y N N 97.001  21.606 -19.345 -1.930 -0.561 -3.642 C3   ZYA 3  
ZYA C4   C4   C 0 1 Y N N 95.897  21.112 -20.047 -1.135 -0.300 -4.743 C4   ZYA 4  
ZYA C5   C5   C 0 1 Y N N 95.979  20.970 -21.431 -1.642 0.423  -5.805 C5   ZYA 5  
ZYA C6   C6   C 0 1 Y N N 97.154  21.321 -22.101 -2.944 0.885  -5.768 C6   ZYA 6  
ZYA C7   C7   C 0 1 Y N N 98.245  21.830 -21.392 -3.739 0.623  -4.668 C7   ZYA 7  
ZYA C8   C8   C 0 1 Y N N 98.177  21.980 -20.005 -3.234 -0.104 -3.607 C8   ZYA 8  
ZYA CA1  CA1  C 0 1 N N S 98.516  19.708 -13.660 0.968  -0.613 1.707  CA1  ZYA 9  
ZYA CB1  CB1  C 0 1 N N N 98.474  18.230 -13.201 2.114  0.303  2.140  CB1  ZYA 10 
ZYA CG   CG   C 0 1 Y N N 97.104  17.616 -13.429 3.148  0.365  1.045  CG   ZYA 11 
ZYA CD1  CD1  C 0 1 Y N N 95.972  18.276 -12.946 3.054  1.331  0.061  CD1  ZYA 12 
ZYA CD2  CD2  C 0 1 Y N N 96.976  16.455 -14.193 4.192  -0.540 1.031  CD2  ZYA 13 
ZYA CE1  CE1  C 0 1 Y N N 94.697  17.794 -13.220 4.001  1.389  -0.943 CE1  ZYA 14 
ZYA CE2  CE2  C 0 1 Y N N 95.703  15.961 -14.471 5.139  -0.490 0.026  CE2  ZYA 15 
ZYA CZ   CZ   C 0 1 Y N N 94.578  16.639 -13.992 5.047  0.477  -0.962 CZ   ZYA 16 
ZYA C    C    C 0 1 N N N 99.943  20.217 -13.685 -0.066 -0.674 2.801  C    ZYA 17 
ZYA CA2  CA2  C 0 1 N N S 101.425 21.426 -12.180 -2.087 0.151  3.883  CA2  ZYA 18 
ZYA CB2  CB2  C 0 1 N N N 101.915 22.845 -12.303 -1.641 1.026  5.056  CB2  ZYA 19 
ZYA CT   CT   C 0 1 N N N 102.298 20.399 -11.472 -3.407 0.653  3.355  CT   ZYA 20 
ZYA CM   CM   C 0 1 N N N 101.856 19.180 -10.688 -4.697 0.115  3.919  CM   ZYA 21 
ZYA N1   N1   N 0 1 N N N 97.931  19.814 -14.980 0.355  -0.085 0.485  N1   ZYA 22 
ZYA N2   N2   N 0 1 N N N 100.113 21.088 -12.693 -1.081 0.211  2.819  N2   ZYA 23 
ZYA O1   O1   O 0 1 N N N 97.935  21.995 -15.276 -0.207 -2.124 -0.191 O1   ZYA 24 
ZYA O2   O2   O 0 1 N N N 96.865  20.615 -16.777 -0.770 -0.443 -1.526 O2   ZYA 25 
ZYA OH   OH   O 0 1 N N N 93.334  16.149 -14.264 5.980  0.533  -1.949 OH   ZYA 26 
ZYA O    O    O 0 1 N N N 100.865 19.584 -14.217 0.014  -1.521 3.666  O    ZYA 27 
ZYA OT   OT   O 0 1 N N N 103.539 20.449 -11.518 -3.430 1.485  2.481  OT   ZYA 28 
ZYA H21  1H2  H 0 1 N N N 97.859  22.126 -17.557 -0.625 -2.051 -2.847 H21  ZYA 29 
ZYA H22  2H2  H 0 1 N N N 96.079  22.213 -17.618 -2.184 -1.901 -2.001 H22  ZYA 30 
ZYA H4   H4   H 0 1 N N N 94.971  20.837 -19.514 -0.117 -0.661 -4.772 H4   ZYA 31 
ZYA H5   H5   H 0 1 N N N 95.115  20.580 -21.995 -1.021 0.628  -6.665 H5   ZYA 32 
ZYA H6   H6   H 0 1 N N N 97.220  21.195 -23.194 -3.340 1.451  -6.598 H6   ZYA 33 
ZYA H7   H7   H 0 1 N N N 99.164  22.114 -21.930 -4.757 0.984  -4.639 H7   ZYA 34 
ZYA H8   H8   H 0 1 N N N 99.034  22.385 -19.442 -3.855 -0.308 -2.748 H8   ZYA 35 
ZYA HA1  HA1  H 0 1 N N N 97.934  20.329 -12.940 1.355  -1.613 1.517  HA1  ZYA 36 
ZYA HB11 1HB1 H 0 0 N N N 99.276  17.628 -13.687 1.726  1.304  2.330  HB11 ZYA 37 
ZYA HB12 2HB1 H 0 0 N N N 98.797  18.123 -12.139 2.569  -0.088 3.049  HB12 ZYA 38 
ZYA HD1  HD1  H 0 1 N N N 96.086  19.190 -12.339 2.240  2.040  0.076  HD1  ZYA 39 
ZYA HD2  HD2  H 0 1 N N N 97.870  15.933 -14.572 4.264  -1.293 1.802  HD2  ZYA 40 
ZYA HE1  HE1  H 0 1 N N N 93.803  18.314 -12.835 3.927  2.143  -1.712 HE1  ZYA 41 
ZYA HE2  HE2  H 0 1 N N N 95.586  15.039 -15.066 5.952  -1.201 0.013  HE2  ZYA 42 
ZYA HA2  HA2  H 0 1 N N N 101.594 20.588 -12.895 -2.198 -0.878 4.220  HA2  ZYA 43 
ZYA HB21 1HB2 H 0 0 N N N 101.275 23.597 -12.821 -1.530 2.057  4.719  HB21 ZYA 44 
ZYA HB22 2HB2 H 0 0 N N N 102.164 23.227 -11.285 -2.389 0.982  5.848  HB22 ZYA 45 
ZYA HB23 3HB2 H 0 0 N N N 102.920 22.836 -12.785 -0.687 0.664  5.438  HB23 ZYA 46 
ZYA HM1  1HM  H 0 1 N N N 102.495 18.427 -10.169 -5.539 0.592  3.418  HM1  ZYA 47 
ZYA HM2  2HM  H 0 1 N N N 101.147 19.558 -9.914  -4.742 -0.962 3.760  HM2  ZYA 48 
ZYA HM3  3HM  H 0 1 N N N 101.203 18.596 -11.378 -4.742 0.327  4.988  HM3  ZYA 49 
ZYA HN1  HN1  H 0 1 N N N 98.039  19.049 -15.584 0.355  0.869  0.316  HN1  ZYA 50 
ZYA HN2  HN2  H 0 1 N N N 99.385  21.746 -12.619 -1.146 0.888  2.128  HN2  ZYA 51 
ZYA HO   HO   H 0 1 N N N 92.608  16.658 -13.910 6.682  1.119  -1.637 HO   ZYA 52 
# 
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 
ZYA C1  N1   SING N N 1  
ZYA C1  O1   DOUB N N 2  
ZYA C1  O2   SING N N 3  
ZYA C2  C3   SING N N 4  
ZYA C2  O2   SING N N 5  
ZYA C2  H21  SING N N 6  
ZYA C2  H22  SING N N 7  
ZYA C3  C4   DOUB Y N 8  
ZYA C3  C8   SING Y N 9  
ZYA C4  C5   SING Y N 10 
ZYA C4  H4   SING N N 11 
ZYA C5  C6   DOUB Y N 12 
ZYA C5  H5   SING N N 13 
ZYA C6  C7   SING Y N 14 
ZYA C6  H6   SING N N 15 
ZYA C7  C8   DOUB Y N 16 
ZYA C7  H7   SING N N 17 
ZYA C8  H8   SING N N 18 
ZYA CA1 CB1  SING N N 19 
ZYA CA1 C    SING N N 20 
ZYA CA1 N1   SING N N 21 
ZYA CA1 HA1  SING N N 22 
ZYA CB1 CG   SING N N 23 
ZYA CB1 HB11 SING N N 24 
ZYA CB1 HB12 SING N N 25 
ZYA CG  CD1  DOUB Y N 26 
ZYA CG  CD2  SING Y N 27 
ZYA CD1 CE1  SING Y N 28 
ZYA CD1 HD1  SING N N 29 
ZYA CD2 CE2  DOUB Y N 30 
ZYA CD2 HD2  SING N N 31 
ZYA CE1 CZ   DOUB Y N 32 
ZYA CE1 HE1  SING N N 33 
ZYA CE2 CZ   SING Y N 34 
ZYA CE2 HE2  SING N N 35 
ZYA CZ  OH   SING N N 36 
ZYA C   N2   SING N N 37 
ZYA C   O    DOUB N N 38 
ZYA CA2 CB2  SING N N 39 
ZYA CA2 CT   SING N N 40 
ZYA CA2 N2   SING N N 41 
ZYA CA2 HA2  SING N N 42 
ZYA CB2 HB21 SING N N 43 
ZYA CB2 HB22 SING N N 44 
ZYA CB2 HB23 SING N N 45 
ZYA CT  CM   SING N N 46 
ZYA CT  OT   DOUB N N 47 
ZYA CM  HM1  SING N N 48 
ZYA CM  HM2  SING N N 49 
ZYA CM  HM3  SING N N 50 
ZYA N1  HN1  SING N N 51 
ZYA N2  HN2  SING N N 52 
ZYA OH  HO   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 
ZYA SMILES           ACDLabs              10.04 O=C(C)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccc(O)cc2)C                                                                                                                                
ZYA InChI            InChI                1.02b InChI=1/C21H24N2O5/c1-14(15(2)24)22-20(26)19(12-16-8-10-18(25)11-9-16)23-21(27)28-13-17-6-4-3-5-7-17/h3-11,14,19,25H,12-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,19-/m0/s1/f/h22-23H 
ZYA InChIKey         InChI                1.02b CLDDOKCDXBMMKZ-BXSRQRRFDT                                                                                                                                                      
ZYA SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(C)=O                                                                                                                        
ZYA SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(C)=O                                                                                                                          
ZYA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C(=O)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc2ccccc2                                                                                                                            
ZYA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2ccccc2                                                                                                                                
# 
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 
ZYA "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-methyl-2-oxopropyl]-L-tyrosinamide                      
ZYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]carbamate" 
# 
