data_DBZ
# 
_chem_comp.id                                    DBZ 
_chem_comp.name                                  "3-(BENZOYLAMINO)-L-ALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-14 
_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                        208.214 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     DBZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SN9 
_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 
DBZ N   N   N 0 1 N N N 15.619 22.165 19.840 2.838  0.583  0.721  N   DBZ 1  
DBZ CA  CA  C 0 1 N N S 15.832 21.247 20.948 2.414  -0.523 -0.102 CA  DBZ 2  
DBZ CB  CB  C 0 1 N N N 15.858 19.821 20.422 0.905  -0.532 -0.311 CB  DBZ 3  
DBZ NG  NG  N 0 1 N N N 14.636 19.619 19.636 0.482  -1.619 -1.153 NG  DBZ 4  
DBZ CD2 CD2 C 0 1 N N N 13.501 19.236 20.250 0.135  -2.867 -0.649 CD2 DBZ 5  
DBZ OD2 OD2 O 0 1 N N N 13.495 19.116 21.475 0.152  -3.168 0.541  OD2 DBZ 6  
DBZ C1  C1  C 0 1 Y N N 12.270 18.955 19.422 -0.255 -3.891 -1.652 C1  DBZ 7  
DBZ C2  C2  C 0 1 Y N N 11.353 17.991 19.864 -0.068 -5.224 -1.350 C2  DBZ 8  
DBZ C6  C6  C 0 1 Y N N 12.015 19.593 18.224 -0.791 -3.477 -2.854 C6  DBZ 9  
DBZ C3  C3  C 0 1 Y N N 10.190 17.680 19.149 -0.434 -6.186 -2.291 C3  DBZ 10 
DBZ C5  C5  C 0 1 Y N N 10.846 19.310 17.511 -1.157 -4.439 -3.795 C5  DBZ 11 
DBZ C4  C4  C 0 1 Y N N 9.910  18.369 17.963 -0.979 -5.793 -3.514 C4  DBZ 12 
DBZ C   C   C 0 1 N N N 17.117 21.547 21.709 3.125  -0.387 -1.433 C   DBZ 13 
DBZ O1  O1  O 0 1 N N N ?      ?      ?      3.382  0.672  -1.991 O1  DBZ 14 
DBZ O   O   O 0 1 N N N 17.560 20.765 22.541 3.413  -1.598 -1.980 O   DBZ 15 
DBZ HN1 1HN H 0 1 N N N 14.782 21.936 19.304 3.515  0.418  1.447  HN1 DBZ 16 
DBZ HN2 2HN H 0 1 N N N 15.602 23.122 20.193 2.313  1.439  0.695  HN2 DBZ 17 
DBZ HA  HA  H 0 1 N N N 14.989 21.377 21.666 2.761  -1.427 0.411  HA  DBZ 18 
DBZ HB1 1HB H 0 1 N N N 15.987 19.062 21.229 0.371  -0.630 0.641  HB1 DBZ 19 
DBZ HB2 2HB H 0 1 N N N 16.786 19.585 19.851 0.568  0.392  -0.792 HB2 DBZ 20 
DBZ HNG HNG H 0 1 N N N 14.573 19.750 18.626 0.503  -1.468 -2.160 HNG DBZ 21 
DBZ H2  H2  H 0 1 N Y N 11.554 17.458 20.809 0.356  -5.541 -0.400 H2  DBZ 22 
DBZ H6  H6  H 0 1 N N N 12.743 20.326 17.838 -0.935 -2.424 -3.083 H6  DBZ 23 
DBZ H3  H3  H 0 1 N N N 9.502  16.900 19.516 -0.294 -7.240 -2.072 H3  DBZ 24 
DBZ H5  H5  H 0 1 N N N 10.657 19.844 16.565 -1.581 -4.133 -4.747 H5  DBZ 25 
DBZ H4  H4  H 0 1 N N N 8.980  18.176 17.402 -1.264 -6.542 -4.246 H4  DBZ 26 
DBZ HO  HO  H 0 1 N N N 18.361 20.952 23.016 3.845  -1.566 -2.860 HO  DBZ 27 
# 
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 
DBZ N   CA  SING N N 1  
DBZ N   HN1 SING N N 2  
DBZ N   HN2 SING N N 3  
DBZ CA  CB  SING N N 4  
DBZ CA  C   SING N N 5  
DBZ CA  HA  SING N N 6  
DBZ CB  NG  SING N N 7  
DBZ CB  HB1 SING N N 8  
DBZ CB  HB2 SING N N 9  
DBZ NG  CD2 SING N N 10 
DBZ NG  HNG SING N N 11 
DBZ CD2 OD2 DOUB N N 12 
DBZ CD2 C1  SING N N 13 
DBZ C1  C2  DOUB Y N 14 
DBZ C1  C6  SING Y N 15 
DBZ C2  C3  SING Y N 16 
DBZ C2  H2  SING N N 17 
DBZ C6  C5  DOUB Y N 18 
DBZ C6  H6  SING N N 19 
DBZ C3  C4  DOUB Y N 20 
DBZ C3  H3  SING N N 21 
DBZ C5  C4  SING Y N 22 
DBZ C5  H5  SING N N 23 
DBZ C4  H4  SING N N 24 
DBZ C   O1  DOUB N N 25 
DBZ C   O   SING N N 26 
DBZ O   HO  SING N N 27 
# 
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 
DBZ SMILES           ACDLabs              10.04 "O=C(NCC(C(=O)O)N)c1ccccc1"                                                                                       
DBZ InChI            InChI                1.02b "InChI=1/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m0/s1/f/h12,14H" 
DBZ InChIKey         InChI                1.02b BMHTVISVLHMFTC-DEWXHTJADY                                                                                         
DBZ SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CNC(=O)c1ccccc1)C(O)=O"                                                                                  
DBZ SMILES           CACTVS               3.341 "N[CH](CNC(=O)c1ccccc1)C(O)=O"                                                                                    
DBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NC[C@@H](C(=O)O)N"                                                                                
DBZ SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)NCC(C(=O)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 
DBZ "SYSTEMATIC NAME" ACDLabs              10.04 "3-[(phenylcarbonyl)amino]-L-alanine"     
DBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-benzamido-propanoic acid" 
# 
