data_NZH
# 
_chem_comp.id                                    NZH 
_chem_comp.name                                  "(2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL]PROPANAL" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H9 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         "TETRAZOLYL HISTIDINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-28 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        207.193 
_chem_comp.one_letter_code                       H 
_chem_comp.three_letter_code                     NZH 
_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        1WVP 
_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 
NZH N   N   N 0 1 N N N 47.460 8.209 18.670 0.962  1.033  2.827  N   NZH 1  
NZH CA  CA  C 0 1 N N S 47.751 7.998 17.255 -0.202 0.247  3.253  CA  NZH 2  
NZH CB  CB  C 0 1 N N N 47.292 6.608 16.812 -0.397 -0.933 2.300  CB  NZH 3  
NZH CG  CG  C 0 1 Y N N 47.842 6.282 15.476 -0.622 -0.418 0.901  CG  NZH 4  
NZH ND1 ND1 N 0 1 Y N N 49.205 6.139 15.292 -1.626 0.381  0.510  ND1 NZH 5  
NZH CE1 CE1 C 0 1 Y N N 49.455 6.002 14.002 -1.508 0.631  -0.764 CE1 NZH 6  
NZH NE2 NE2 N 0 1 Y N N 48.298 6.009 13.351 -0.412 -0.021 -1.234 NE2 NZH 7  
NZH CD2 CD2 C 0 1 Y N N 47.275 6.222 14.245 0.145  -0.685 -0.170 CD2 NZH 8  
NZH C   C   C 0 1 N N N 47.103 9.057 16.359 0.022  -0.267 4.651  C   NZH 9  
NZH O   O   O 0 1 N N N 47.676 9.437 15.316 1.048  -0.006 5.233  O   NZH 10 
NZH N1  N1  N 0 1 Y N N 47.049 6.327 11.291 -0.697 -0.068 -3.668 N1  NZH 11 
NZH N2  N2  N 0 1 Y N N 47.401 6.235 9.954  0.221  -0.038 -4.732 N2  NZH 12 
NZH N3  N3  N 0 1 Y N N 48.735 5.963 9.932  1.396  0.025  -4.207 N3  NZH 13 
NZH N4  N4  N 0 1 Y N N 49.181 5.890 11.238 1.311  0.043  -2.925 N4  NZH 14 
NZH C1  C1  C 0 1 Y N N 48.144 6.141 12.039 0.056  -0.017 -2.546 C1  NZH 15 
NZH H   1HN H 0 1 N N N 47.862 7.474 19.253 1.757  0.413  2.857  H   NZH 16 
NZH H2  2HN H 0 1 N Y N 47.766 9.136 18.966 0.815  1.268  1.857  H2  NZH 17 
NZH HA  HA  H 0 1 N N N 48.857 8.085 17.142 -1.091 0.878  3.237  HA  NZH 18 
NZH HB2 1HB H 0 1 N N N 46.182 6.510 16.839 -1.262 -1.516 2.615  HB2 NZH 19 
NZH HB3 2HB H 0 1 N N N 47.546 5.827 17.567 0.491  -1.563 2.316  HB3 NZH 20 
NZH HE1 HE1 H 0 1 N N N 50.455 5.900 13.548 -2.173 1.249  -1.350 HE1 NZH 21 
NZH HD2 HD2 H 0 1 N N N 46.201 6.325 14.017 1.030  -1.304 -0.190 HD2 NZH 22 
NZH HC  H   H 0 1 N N N 46.144 9.590 16.474 -0.733 -0.870 5.133  HC  NZH 23 
NZH HN1 HN1 H 0 1 N N N 46.119 6.506 11.670 -1.664 -0.116 -3.726 HN1 NZH 24 
# 
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 
NZH N   CA  SING N N 1  
NZH N   H   SING N N 2  
NZH N   H2  SING N N 3  
NZH CA  CB  SING N N 4  
NZH CA  C   SING N N 5  
NZH CA  HA  SING N N 6  
NZH CB  CG  SING N N 7  
NZH CB  HB2 SING N N 8  
NZH CB  HB3 SING N N 9  
NZH CG  ND1 SING Y N 10 
NZH CG  CD2 DOUB Y N 11 
NZH ND1 CE1 DOUB Y N 12 
NZH CE1 NE2 SING Y N 13 
NZH CE1 HE1 SING N N 14 
NZH NE2 CD2 SING Y N 15 
NZH NE2 C1  SING N N 16 
NZH CD2 HD2 SING N N 17 
NZH C   O   DOUB N N 18 
NZH C   HC  SING N N 19 
NZH N1  N2  SING Y N 20 
NZH N1  C1  SING Y N 21 
NZH N1  HN1 SING N N 22 
NZH N2  N3  DOUB Y N 23 
NZH N3  N4  SING Y N 24 
NZH N4  C1  DOUB Y N 25 
# 
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 
NZH SMILES           ACDLabs              10.04 "O=CC(N)Cc2ncn(c1nnnn1)c2"                                                                              
NZH InChI            InChI                1.02b "InChI=1/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1/f/h10H" 
NZH InChIKey         InChI                1.02b OOFNCFXOGMDAEN-DHRRHDJNDA                                                                               
NZH SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1cn(cn1)c2[nH]nnn2)C=O"                                                                      
NZH SMILES           CACTVS               3.341 "N[CH](Cc1cn(cn1)c2[nH]nnn2)C=O"                                                                        
NZH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(ncn1c2[nH]nnn2)C[C@@H](C=O)N"                                                                      
NZH SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(ncn1c2[nH]nnn2)CC(C=O)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 
NZH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-3-[1-(1H-tetrazol-5-yl)-1H-imidazol-4-yl]propanal"     
NZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[1-(1H-1,2,3,4-tetrazol-5-yl)imidazol-4-yl]propanal" 
# 
