data_ZRA
# 
_chem_comp.id                                    ZRA 
_chem_comp.name                                  "BENZOYL-ARGININE-ALANINE-METHYL KETONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H29 N5 O4" 
_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                        379.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZRA 
_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        2AIM 
_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 
ZRA C1   C1   C 0 1 N N N 1.367  12.451 4.961  -0.337 1.129  -0.852 C1   ZRA 1  
ZRA C2   C2   C 0 1 N N N 0.785  13.115 2.577  -1.721 1.304  -2.834 C2   ZRA 2  
ZRA C3   C3   C 0 1 Y N N 0.678  13.120 1.062  -2.610 0.416  -3.666 C3   ZRA 3  
ZRA C4   C4   C 0 1 Y N N 1.841  13.387 0.330  -3.955 0.308  -3.366 C4   ZRA 4  
ZRA C5   C5   C 0 1 Y N N 1.842  13.229 -1.055 -4.770 -0.506 -4.130 C5   ZRA 5  
ZRA C6   C6   C 0 1 Y N N 0.678  12.814 -1.699 -4.240 -1.212 -5.193 C6   ZRA 6  
ZRA C7   C7   C 0 1 Y N N -0.486 12.560 -0.966 -2.895 -1.103 -5.494 C7   ZRA 7  
ZRA C8   C8   C 0 1 Y N N -0.491 12.712 0.423  -2.081 -0.285 -4.733 C8   ZRA 8  
ZRA CA1  CA1  C 0 1 N N S 2.350  11.299 6.902  1.081  1.061  1.127  CA1  ZRA 9  
ZRA CB1  CB1  C 0 1 N N N 2.183  9.839  7.360  0.938  0.387  2.493  CB1  ZRA 10 
ZRA CG   CG   C 0 1 N N N 0.843  9.248  7.030  -0.505 0.524  2.981  CG   ZRA 11 
ZRA CD   CD   C 0 1 N N N -0.196 10.020 7.807  -0.648 -0.149 4.347  CD   ZRA 12 
ZRA NE   NE   N 0 1 N N N -1.553 9.651  7.470  -2.034 -0.018 4.816  NE   ZRA 13 
ZRA CZ   CZ   C 0 1 N N N -2.422 10.553 7.008  -2.102 -0.682 6.124  CZ   ZRA 14 
ZRA NH1  NH1  N 0 1 N N N -2.089 11.839 6.805  -3.128 -0.031 6.950  NH1  ZRA 15 
ZRA NH2  NH2  N 0 1 N N N -3.645 10.136 6.750  -2.448 -2.097 5.938  NH2  ZRA 16 
ZRA C    C    C 0 1 N N N 3.829  11.668 6.927  2.503  0.926  0.647  C    ZRA 17 
ZRA CA2  CA2  C 0 1 N N S 5.449  12.890 8.294  4.248  -0.270 -0.559 CA2  ZRA 18 
ZRA CB2  CB2  C 0 1 N N N 6.004  14.290 8.223  5.068  -1.035 0.482  CB2  ZRA 19 
ZRA CT   CT   C 0 1 N N N 6.256  11.778 8.954  4.268  -1.022 -1.865 CT   ZRA 20 
ZRA CM   CM   C 0 1 N N N 5.787  10.569 9.759  5.348  -0.742 -2.878 CM   ZRA 21 
ZRA N1   N1   N 0 1 N N N 2.068  11.460 5.504  0.178  0.418  0.169  N1   ZRA 22 
ZRA N2   N2   N 0 1 N N N 4.109  12.645 7.793  2.866  -0.139 -0.092 N2   ZRA 23 
ZRA O1   O1   O 0 1 N N N 0.582  13.174 5.576  -0.053 2.304  -0.979 O1   ZRA 24 
ZRA O2   O2   O 0 1 N N N 1.489  12.390 3.561  -1.166 0.538  -1.733 O2   ZRA 25 
ZRA O    O    O 0 1 N N N 4.684  10.913 6.431  3.320  1.778  0.926  O    ZRA 26 
ZRA OT   OT   O 0 1 N N N 7.498  11.770 8.827  3.419  -1.848 -2.099 OT   ZRA 27 
ZRA H21  1H2  H 0 1 N N N 1.055  14.171 2.808  -2.306 2.136  -2.440 H21  ZRA 28 
ZRA H22  2H2  H 0 1 N N N -0.276 13.000 2.898  -0.912 1.691  -3.453 H22  ZRA 29 
ZRA H4   H4   H 0 1 N N N 2.757  13.722 0.844  -4.369 0.860  -2.535 H4   ZRA 30 
ZRA H5   H5   H 0 1 N N N 2.757  13.430 -1.637 -5.821 -0.591 -3.895 H5   ZRA 31 
ZRA H6   H6   H 0 1 N N N 0.678  12.685 -2.794 -4.877 -1.849 -5.789 H6   ZRA 32 
ZRA H7   H7   H 0 1 N N N -1.404 12.238 -1.485 -2.481 -1.656 -6.324 H7   ZRA 33 
ZRA H8   H8   H 0 1 N N N -1.405 12.512 1.007  -1.030 -0.200 -4.968 H8   ZRA 34 
ZRA HA1  HA1  H 0 1 N N N 1.681  11.896 7.565  0.825  2.117  1.214  HA1  ZRA 35 
ZRA HB11 1HB1 H 0 0 N N N 3.003  9.203  6.951  1.193  -0.668 2.406  HB11 ZRA 36 
ZRA HB12 2HB1 H 0 0 N N N 2.396  9.743  8.450  1.609  0.866  3.207  HB12 ZRA 37 
ZRA HG1  1HG  H 0 1 N N N 0.636  9.222  5.934  -0.761 1.580  3.068  HG1  ZRA 38 
ZRA HG2  2HG  H 0 1 N N N 0.795  8.149  7.212  -1.176 0.045  2.268  HG2  ZRA 39 
ZRA HD1  1HD  H 0 1 N N N -0.020 9.926  8.904  -0.392 -1.205 4.260  HD1  ZRA 40 
ZRA HD2  2HD  H 0 1 N N N -0.043 11.118 7.689  0.022  0.329  5.060  HD2  ZRA 41 
ZRA HE   HE   H 0 1 N N N -1.969 9.201  8.285  -2.193 0.964  4.980  HE   ZRA 42 
ZRA HZ   HZ   H 0 1 N N N -1.706 11.407 7.027  -1.135 -0.607 6.621  HZ   ZRA 43 
ZRA HH11 HH11 H 0 0 N N N -2.753 12.528 6.452  -3.140 -0.518 7.834  HH11 ZRA 44 
ZRA HH12 HH12 H 0 0 N N N -1.274 11.853 6.190  -2.800 0.903  7.138  HH12 ZRA 45 
ZRA HH21 HH21 H 0 0 N N N -4.309 10.825 6.397  -3.346 -2.118 5.477  HH21 ZRA 46 
ZRA HH22 HH22 H 0 0 N N N -4.032 9.687  7.580  -1.779 -2.476 5.285  HH22 ZRA 47 
ZRA HA2  HA2  H 0 1 N N N 5.952  12.296 7.495  4.679  0.720  -0.703 HA2  ZRA 48 
ZRA HB21 1HB2 H 0 0 N N N 5.413  15.103 7.740  4.638  -2.026 0.626  HB21 ZRA 49 
ZRA HB22 2HB2 H 0 0 N N N 6.270  14.615 9.255  6.097  -1.133 0.134  HB22 ZRA 50 
ZRA HB23 3HB2 H 0 0 N N N 7.006  14.246 7.735  5.054  -0.492 1.426  HB23 ZRA 51 
ZRA HM1  1HM  H 0 1 N N N 6.377  9.755  10.241 5.199  -1.377 -3.752 HM1  ZRA 52 
ZRA HM2  2HM  H 0 1 N N N 5.155  10.991 10.574 5.303  0.304  -3.178 HM2  ZRA 53 
ZRA HM3  3HM  H 0 1 N N N 5.059  10.044 9.096  6.323  -0.953 -2.439 HM3  ZRA 54 
ZRA HN1  HN1  H 0 1 N N N 2.406  10.789 4.813  -0.047 -0.519 0.270  HN1  ZRA 55 
ZRA HN2  HN2  H 0 1 N N N 3.301  13.202 8.071  2.212  -0.820 -0.315 HN2  ZRA 56 
# 
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 
ZRA C1  N1   SING N N 1  
ZRA C1  O1   DOUB N N 2  
ZRA C1  O2   SING N N 3  
ZRA C2  C3   SING N N 4  
ZRA C2  O2   SING N N 5  
ZRA C2  H21  SING N N 6  
ZRA C2  H22  SING N N 7  
ZRA C3  C4   DOUB Y N 8  
ZRA C3  C8   SING Y N 9  
ZRA C4  C5   SING Y N 10 
ZRA C4  H4   SING N N 11 
ZRA C5  C6   DOUB Y N 12 
ZRA C5  H5   SING N N 13 
ZRA C6  C7   SING Y N 14 
ZRA C6  H6   SING N N 15 
ZRA C7  C8   DOUB Y N 16 
ZRA C7  H7   SING N N 17 
ZRA C8  H8   SING N N 18 
ZRA CA1 CB1  SING N N 19 
ZRA CA1 C    SING N N 20 
ZRA CA1 N1   SING N N 21 
ZRA CA1 HA1  SING N N 22 
ZRA CB1 CG   SING N N 23 
ZRA CB1 HB11 SING N N 24 
ZRA CB1 HB12 SING N N 25 
ZRA CG  CD   SING N N 26 
ZRA CG  HG1  SING N N 27 
ZRA CG  HG2  SING N N 28 
ZRA CD  NE   SING N N 29 
ZRA CD  HD1  SING N N 30 
ZRA CD  HD2  SING N N 31 
ZRA NE  CZ   SING N N 32 
ZRA NE  HE   SING N N 33 
ZRA CZ  NH1  SING N N 34 
ZRA CZ  NH2  SING N N 35 
ZRA CZ  HZ   SING N N 36 
ZRA NH1 HH11 SING N N 37 
ZRA NH1 HH12 SING N N 38 
ZRA NH2 HH21 SING N N 39 
ZRA NH2 HH22 SING N N 40 
ZRA C   N2   SING N N 41 
ZRA C   O    DOUB N N 42 
ZRA CA2 CB2  SING N N 43 
ZRA CA2 CT   SING N N 44 
ZRA CA2 N2   SING N N 45 
ZRA CA2 HA2  SING N N 46 
ZRA CB2 HB21 SING N N 47 
ZRA CB2 HB22 SING N N 48 
ZRA CB2 HB23 SING N N 49 
ZRA CT  CM   SING N N 50 
ZRA CT  OT   DOUB N N 51 
ZRA CM  HM1  SING N N 52 
ZRA CM  HM2  SING N N 53 
ZRA CM  HM3  SING N N 54 
ZRA N1  HN1  SING N N 55 
ZRA N2  HN2  SING N N 56 
# 
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 
ZRA SMILES           ACDLabs              10.04 O=C(C)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCNC(N)N)C                                                                                                                                          
ZRA InChI            InChI                1.02b InChI=1/C18H29N5O4/c1-12(13(2)24)22-16(25)15(9-6-10-21-17(19)20)23-18(26)27-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17,21H,6,9-11,19-20H2,1-2H3,(H,22,25)(H,23,26)/t12-,15-/m0/s1/f/h22-23H 
ZRA InChIKey         InChI                1.02b SLLMMFWUJVANSC-PBQSVINODY                                                                                                                                                             
ZRA SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1)C(C)=O                                                                                                                                  
ZRA SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](CCCNC(N)N)NC(=O)OCc1ccccc1)C(C)=O                                                                                                                                    
ZRA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C(=O)C)NC(=O)[C@H](CCCNC(N)N)NC(=O)OCc1ccccc1                                                                                                                                      
ZRA SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)C)NC(=O)C(CCCNC(N)N)NC(=O)OCc1ccccc1                                                                                                                                          
# 
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 
ZRA "SYSTEMATIC NAME" ACDLabs              10.04 "benzyl [(1S)-4-[(diaminomethyl)amino]-1-{[(1S)-1-methyl-2-oxopropyl]carbamoyl}butyl]carbamate"   
ZRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl N-[(2S)-5-(diaminomethylamino)-1-oxo-1-(3-oxobutan-2-ylamino)pentan-2-yl]carbamate" 
# 
