data_BIB
# 
_chem_comp.id                                    BIB 
_chem_comp.name                                  "BETA-AMINO ISOBUTYRATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2003-10-17 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        102.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BIB 
_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        1R3N 
_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 
BIB O7   O7   O -1 1 N N N 43.927 44.979 220.970 1.647  0.521  -0.898 O7   BIB 1  
BIB C5   C5   C 0  1 N N N 44.621 43.960 221.146 1.179  -0.132 0.020  C5   BIB 2  
BIB O6   O6   O 0  1 N N N 45.608 43.721 220.409 1.863  -0.969 0.584  O6   BIB 3  
BIB C3   C3   C 0  1 N N S 44.227 43.057 222.307 -0.245 0.097  0.458  C3   BIB 4  
BIB C2   C2   C 0  1 N N N 43.682 41.684 221.873 -0.552 1.596  0.434  C2   BIB 5  
BIB C4   C4   C 0  1 N N N 45.370 42.920 223.324 -1.195 -0.633 -0.494 C4   BIB 6  
BIB N1   N1   N 0  1 N N N 44.855 43.361 224.614 -2.573 -0.511 0.000  N1   BIB 7  
BIB H3   H3   H 0  1 N N N 43.373 43.567 222.810 -0.380 -0.285 1.470  H3   BIB 8  
BIB H21  1H2  H 0  1 N N N 43.393 41.022 222.723 -0.417 1.978  -0.578 H21  BIB 9  
BIB H22  2H2  H 0  1 N N N 42.829 41.806 221.165 -1.581 1.761  0.750  H22  BIB 10 
BIB H23  3H2  H 0  1 N N N 44.409 41.167 221.203 0.125  2.116  1.112  H23  BIB 11 
BIB H41  1H4  H 0  1 N N N 45.805 41.894 223.355 -1.124 -0.191 -1.488 H41  BIB 12 
BIB H42  2H4  H 0  1 N N N 46.295 43.459 223.015 -0.919 -1.687 -0.544 H42  BIB 13 
BIB HN11 1HN1 H 0  0 N N N 45.614 43.270 225.289 -2.819 0.466  -0.068 HN11 BIB 14 
BIB HN12 2HN1 H 0  0 N N N 44.008 42.867 224.896 -3.160 -1.004 -0.655 HN12 BIB 15 
# 
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 
BIB O7 C5   SING N N 1  
BIB C5 O6   DOUB N N 2  
BIB C5 C3   SING N N 3  
BIB C3 C2   SING N N 4  
BIB C3 C4   SING N N 5  
BIB C3 H3   SING N N 6  
BIB C2 H21  SING N N 7  
BIB C2 H22  SING N N 8  
BIB C2 H23  SING N N 9  
BIB C4 N1   SING N N 10 
BIB C4 H41  SING N N 11 
BIB C4 H42  SING N N 12 
BIB N1 HN11 SING N N 13 
BIB N1 HN12 SING N N 14 
# 
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 
BIB SMILES           ACDLabs              10.04 "[O-]C(=O)C(C)CN"                                                     
BIB SMILES_CANONICAL CACTVS               3.341 "C[C@@H](CN)C([O-])=O"                                                
BIB SMILES           CACTVS               3.341 "C[CH](CN)C([O-])=O"                                                  
BIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CN)C(=O)[O-]"                                                
BIB SMILES           "OpenEye OEToolkits" 1.5.0 "CC(CN)C(=O)[O-]"                                                     
BIB InChI            InChI                1.03  "InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1" 
BIB InChIKey         InChI                1.03  QCHPKSFMDHPSNR-VKHMYHEASA-M                                           
# 
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 
BIB "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-3-amino-2-methylpropanoate"  
BIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-amino-2-methyl-propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BIB "Create component"  2003-10-17 RCSB 
BIB "Modify descriptor" 2011-06-04 RCSB 
#