data_AZS
# 
_chem_comp.id                                    AZS 
_chem_comp.name                                  O-DIAZOACETYL-L-SERINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H7 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ASASERINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-20 
_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                        173.127 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     AZS 
_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        2Z8J 
_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 
AZS O   O   O 0  1 N N N 12.420 -33.880 -22.754 -3.471 -1.374 -0.740 O   AZS 1  
AZS C   C   C 0  1 N N N 13.652 -33.939 -22.958 -3.105 -0.293 -0.033 C   AZS 2  
AZS OXT OXT O 0  1 N Y N 14.530 -33.289 -22.357 -3.759 0.053  0.922  OXT AZS 3  
AZS CA  CA  C 0  1 N N S 14.125 -34.898 -24.058 -1.880 0.488  -0.430 CA  AZS 4  
AZS N   N   N 0  1 N N N 13.101 -35.935 -24.249 -1.949 1.836  0.149  N   AZS 5  
AZS CB  CB  C 0  1 N N N 14.324 -34.110 -25.356 -0.629 -0.226 0.088  CB  AZS 6  
AZS OG  OG  O 0  1 N N N 14.847 -34.944 -26.401 0.536  0.450  -0.387 OG  AZS 7  
AZS CH  CH  C 0  1 N N N 14.905 -34.211 -27.626 1.734  -0.057 -0.017 CH  AZS 8  
AZS CI  CI  C 0  1 N N N 15.018 -35.181 -28.799 2.917  0.556  -0.446 CI  AZS 9  
AZS NJ  NJ  N 1  1 N N N 16.343 -35.838 -28.747 4.024  0.086  -0.104 NJ  AZS 10 
AZS NK  NK  N -1 1 N N N 17.549 -36.577 -28.834 5.020  -0.335 0.204  NK  AZS 11 
AZS OH  OH  O 0  1 N N N 16.049 -33.349 -27.605 1.783  -1.048 0.691  OH  AZS 12 
AZS HO  HO  H 0  1 N N N 12.243 -33.256 -22.060 -4.264 -1.843 -0.447 HO  AZS 13 
AZS HA  HA  H 0  1 N N N 15.077 -35.370 -23.775 -1.832 0.562  -1.517 HA  AZS 14 
AZS HN1 1HN H 0  1 N N N 12.868 -36.000 -25.219 -2.731 2.352  -0.227 HN1 AZS 15 
AZS HN2 2HN H 0  1 N N N 13.455 -36.815 -23.932 -1.994 1.795  1.156  HN2 AZS 16 
AZS HB1 1HB H 0  1 N N N 13.353 -33.705 -25.678 -0.634 -0.221 1.178  HB1 AZS 17 
AZS HB2 2HB H 0  1 N N N 15.045 -33.301 -25.164 -0.624 -1.255 -0.271 HB2 AZS 18 
AZS HI  HI  H 0  1 N N N 14.257 -35.359 -29.544 2.874  1.434  -1.073 HI  AZS 19 
# 
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 
AZS O  HO  SING N N 1  
AZS O  C   SING N N 2  
AZS C  OXT DOUB N N 3  
AZS C  CA  SING N N 4  
AZS CA HA  SING N N 5  
AZS CA N   SING N N 6  
AZS CA CB  SING N N 7  
AZS N  HN1 SING N N 8  
AZS N  HN2 SING N N 9  
AZS CB HB1 SING N N 10 
AZS CB HB2 SING N N 11 
AZS CB OG  SING N N 12 
AZS OG CH  SING N N 13 
AZS CH OH  DOUB N N 14 
AZS CH CI  SING N N 15 
AZS CI HI  SING N N 16 
AZS CI NJ  DOUB N N 17 
AZS NJ NK  DOUB N N 18 
# 
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 
AZS SMILES           ACDLabs              10.04 "O=C(OCC(N)C(=O)O)\C=[N+]=[N-]"                                                       
AZS InChI            InChI                1.02b "InChI=1/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1/f/h10H" 
AZS InChIKey         InChI                1.02b MZZGOOYMKKIOOX-HHGNLZBSDH                                                             
AZS SMILES_CANONICAL CACTVS               3.341 "N[C@@H](COC(=O)C=[N+]=[N-])C(O)=O"                                                   
AZS SMILES           CACTVS               3.341 "N[CH](COC(=O)C=[N+]=[N-])C(O)=O"                                                     
AZS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)OC(=O)C=[N+]=[N-]"                                                 
AZS SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)OC(=O)C=[N+]=[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 
AZS "SYSTEMATIC NAME" ACDLabs              10.04 "O-(diazoacetyl)-L-serine"                          
AZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(2-diazoethanoyloxy)propanoic acid" 
# 
