data_B3Q
# 
_chem_comp.id                                    B3Q 
_chem_comp.name                                  "(3S)-3,6-diamino-6-oxohexanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(S)-beta-3-homoglutamine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-05 
_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                        160.171 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     B3Q 
_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        3C3G 
_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 
B3Q N   N   N 0 1 N N N 16.334 9.288  18.943 -0.715 1.289  0.926  N   B3Q 1  
B3Q CB  CB  C 0 1 N N S 17.012 9.908  17.849 -0.584 0.227  -0.081 CB  B3Q 2  
B3Q CG  CG  C 0 1 N N N 17.432 11.309 18.298 0.776  -0.458 0.074  CG  B3Q 3  
B3Q CA  CA  C 0 1 N N N 18.190 8.993  17.554 -1.699 -0.803 0.116  CA  B3Q 4  
B3Q C   C   C 0 1 N N N 17.903 7.821  16.615 -3.033 -0.157 -0.156 C   B3Q 5  
B3Q O   O   O 0 1 N N N 17.599 8.016  15.451 -3.086 1.007  -0.475 O   B3Q 6  
B3Q HN  HN  H 0 1 N N N 16.977 9.143  19.695 -0.646 0.912  1.859  HN  B3Q 7  
B3Q HB  HB  H 0 1 N N N 16.407 10.034 16.939 -0.662 0.660  -1.078 HB  B3Q 8  
B3Q HG  HG  H 0 1 N N N 17.036 11.504 19.305 0.889  -0.813 1.098  HG  B3Q 9  
B3Q HGA HGA H 0 1 N N N 18.530 11.373 18.314 0.837  -1.302 -0.613 HGA B3Q 10 
B3Q HA  HA  H 0 1 N N N 18.974 9.606  17.085 -1.550 -1.635 -0.572 HA  B3Q 11 
B3Q HAA HAA H 0 1 N N N 18.475 8.546  18.518 -1.676 -1.171 1.142  HAA B3Q 12 
B3Q HNA HNA H 0 1 N Y N 15.588 9.879  19.251 -0.029 2.014  0.777  HNA B3Q 13 
B3Q C5  C5  C 0 1 N N N 16.874 12.357 17.317 1.889  0.542  -0.246 C5  B3Q 14 
B3Q OXT OXT O 0 1 N Y N 17.993 6.482  17.108 -4.161 -0.876 -0.045 OXT B3Q 15 
B3Q C6  C6  C 0 1 N N N 16.435 13.182 17.878 3.228  -0.132 -0.094 C6  B3Q 16 
B3Q H8  H8  H 0 1 N N N 17.689 12.737 16.684 1.776  0.897  -1.270 H8  B3Q 17 
B3Q H9  H9  H 0 1 N N N 16.103 11.893 16.684 1.827  1.386  0.441  H9  B3Q 18 
B3Q HXT HXT H 0 1 N Y N 17.788 5.872  16.409 -4.993 -0.418 -0.229 HXT B3Q 19 
B3Q N2  N2  N 0 1 N N N 17.012 14.107 17.878 4.361  0.560  -0.326 N2  B3Q 20 
B3Q O3  O3  O 0 1 N N N 15.006 13.231 17.878 3.286  -1.298 0.238  O3  B3Q 21 
B3Q H11 H11 H 0 1 N N N 16.649 14.892 18.380 4.315  1.492  -0.590 H11 B3Q 22 
B3Q H12 H12 H 0 1 N N N 17.882 14.169 17.389 5.223  0.126  -0.228 H12 B3Q 23 
# 
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 
B3Q N   HN  SING N N 1  
B3Q N   HNA SING N N 2  
B3Q CB  N   SING N N 3  
B3Q CB  CG  SING N N 4  
B3Q CG  HG  SING N N 5  
B3Q CG  HGA SING N N 6  
B3Q CG  C5  SING N N 7  
B3Q CA  CB  SING N N 8  
B3Q CA  HA  SING N N 9  
B3Q C   CA  SING N N 10 
B3Q C   OXT SING N N 11 
B3Q O   C   DOUB N N 12 
B3Q HB  CB  SING N N 13 
B3Q HAA CA  SING N N 14 
B3Q C5  C6  SING N N 15 
B3Q C5  H8  SING N N 16 
B3Q C5  H9  SING N N 17 
B3Q OXT HXT SING N N 18 
B3Q C6  N2  SING N N 19 
B3Q C6  O3  DOUB N N 20 
B3Q N2  H11 SING N N 21 
B3Q N2  H12 SING N N 22 
# 
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 
B3Q SMILES           ACDLabs              10.04 "O=C(N)CCC(N)CC(=O)O"                                                                           
B3Q InChI            InChI                1.02b "InChI=1/C6H12N2O3/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1/f/h10H,8H2" 
B3Q InChIKey         InChI                1.02b IDNSGZOFDGAHTI-JAQAGAHBDG                                                                       
B3Q SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CCC(N)=O)CC(O)=O"                                                                      
B3Q SMILES           CACTVS               3.341 "N[CH](CCC(N)=O)CC(O)=O"                                                                        
B3Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)[C@@H](CC(=O)O)N"                                                                    
B3Q SMILES           "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)C(CC(=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 
B3Q "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3,6-diamino-6-oxohexanoic acid"  
B3Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3,6-diamino-6-oxo-hexanoic acid" 
# 
