data_B3S
# 
_chem_comp.id                                    B3S 
_chem_comp.name                                  "(3R)-3-AMINO-4-HYDROXYBUTANOIC ACID" 
_chem_comp.type                                  "D-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-28 
_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                        119.119 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     B3S 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
B3S N   N   N 0 1 N N N -3.069 -6.277 9.448  -0.769 -1.209 2.179  N   B3S 1  
B3S OD  OD  O 0 1 N N N -1.472 -9.287 9.067  1.055  -3.391 2.203  OD  B3S 2  
B3S CG  CG  C 0 1 N N N -2.588 -8.528 9.473  1.157  -2.347 1.246  CG  B3S 3  
B3S CB  CB  C 0 1 N N R -2.263 -7.177 10.174 0.636  -1.016 1.806  CB  B3S 4  
B3S CA  CA  C 0 1 N N N -0.847 -6.609 10.238 0.744  0.138  0.794  CA  B3S 5  
B3S C   C   C 0 1 N N N -0.805 -5.615 11.444 2.166  0.440  0.369  C   B3S 6  
B3S O   O   O 0 1 N N N -0.871 -5.982 12.623 3.163  0.255  1.053  O   B3S 7  
B3S OXT OXT O 0 1 N Y N -0.702 -4.341 11.134 2.221  0.908  -0.905 OXT B3S 8  
B3S H   1HN H 0 1 N N N -3.260 -5.472 10.010 -1.465 -0.891 1.544  H   B3S 9  
B3S H2  2HN H 0 1 N Y N -2.590 -5.997 8.616  -0.968 -1.456 3.121  H2  B3S 10 
B3S HD  HOD H 0 1 N N N -1.527 -9.458 8.134  0.117  -3.464 2.441  HD  B3S 11 
B3S HG3 1HG H 0 1 N N N -3.178 -8.300 8.573  0.594  -2.651 0.356  HG3 B3S 12 
B3S HG2 2HG H 0 1 N N N -3.117 -9.139 10.219 2.211  -2.265 0.958  HG2 B3S 13 
B3S HB  HB  H 0 1 N N N -2.434 -7.343 11.248 1.201  -0.764 2.711  HB  B3S 14 
B3S HA1 1HA H 0 1 N N N -0.118 -7.419 10.386 0.201  -0.110 -0.127 HA1 B3S 15 
B3S HA2 2HA H 0 1 N N N -0.589 -6.096 9.300  0.294  1.043  1.221  HA2 B3S 16 
B3S HXT HXT H 0 1 N Y N -0.691 -3.821 11.929 3.123  1.090  -1.245 HXT B3S 17 
# 
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 
B3S N   CB  SING N N 1  
B3S N   H   SING N N 2  
B3S N   H2  SING N N 3  
B3S OD  CG  SING N N 4  
B3S OD  HD  SING N N 5  
B3S CG  CB  SING N N 6  
B3S CG  HG3 SING N N 7  
B3S CG  HG2 SING N N 8  
B3S CB  CA  SING N N 9  
B3S CB  HB  SING N N 10 
B3S CA  C   SING N N 11 
B3S CA  HA1 SING N N 12 
B3S CA  HA2 SING N N 13 
B3S C   OXT SING N N 14 
B3S C   O   DOUB N N 15 
B3S OXT HXT SING N N 16 
# 
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 
B3S SMILES           ACDLabs              10.04 "O=C(O)CC(N)CO"                                                          
B3S InChI            InChI                1.02b "InChI=1/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1/f/h7H" 
B3S InChIKey         InChI                1.02b BUZICZZQJDLXJN-ZKQKRMTKDF                                                
B3S SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CO)CC(O)=O"                                                     
B3S SMILES           CACTVS               3.341 "N[CH](CO)CC(O)=O"                                                       
B3S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H](CO)N)C(=O)O"                                                    
B3S SMILES           "OpenEye OEToolkits" 1.5.0 "C(C(CO)N)C(=O)O"                                                        
# 
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 
B3S "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-3-amino-4-hydroxybutanoic acid"  
B3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-amino-4-hydroxy-butanoic acid" 
# 
