data_ABU
# 
_chem_comp.id                                    ABU 
_chem_comp.name                                  "GAMMA-AMINO-BUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "GAMMA(AMINO)-BUTYRIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        103.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ABU 
_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        1QUR 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ABU N   N   N 0 1 N N N Y Y N 13.246 -18.712 19.165 3.318  0.347  -0.032 N   ABU 1  
ABU CD  CA  C 0 1 N N N Y N N 12.063 -19.105 18.351 2.177  -0.578 -0.010 CA  ABU 2  
ABU CB  CB  C 0 1 N N N Y N N 11.695 -20.569 18.523 0.872  0.221  -0.016 CB  ABU 3  
ABU CG  CG  C 0 1 N N N Y N N 10.628 -21.063 17.545 -0.316 -0.743 0.006  CG  ABU 4  
ABU C   CD  C 0 1 N N N Y N Y 11.230 -21.255 16.152 -1.601 0.044  0.001  CD  ABU 5  
ABU O   OE1 O 0 1 N N N Y N Y 12.260 -21.917 15.994 -1.570 1.252  -0.019 OE1 ABU 6  
ABU OXT OE2 O 0 1 N Y N Y N Y 10.626 -20.688 15.093 -2.780 -0.596 0.018  OE2 ABU 7  
ABU H   H   H 0 1 N N N Y Y N 13.446 -17.744 19.017 3.272  0.997  0.739  H   ABU 8  
ABU H2  HN2 H 0 1 N Y N Y Y N 13.051 -18.868 20.133 4.192  -0.156 -0.028 HN2 ABU 9  
ABU HA1 HA1 H 0 1 N N N Y N N 11.206 -18.492 18.665 2.214  -1.220 -0.890 HA1 ABU 10 
ABU HA2 HA2 H 0 1 N N N Y N N 12.296 -18.927 17.291 2.224  -1.191 0.890  HA2 ABU 11 
ABU HB1 HB1 H 0 1 N N N Y N N 12.604 -21.168 18.365 0.836  0.863  0.864  HB1 ABU 12 
ABU HB2 HB2 H 0 1 N N N Y N N 11.308 -20.704 19.544 0.826  0.834  -0.916 HB2 ABU 13 
ABU HG1 HG1 H 0 1 N N N Y N N 10.229 -22.024 17.901 -0.279 -1.385 -0.874 HG1 ABU 14 
ABU HG2 HG2 H 0 1 N N N Y N N 9.818  -20.321 17.489 -0.269 -1.356 0.906  HG2 ABU 15 
ABU HXT HE2 H 0 1 N Y N Y N Y 11.114 -20.891 14.304 -3.578 -0.049 0.013  HE2 ABU 16 
# 
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 
ABU N   CD  SING N N 1  
ABU N   H   SING N N 2  
ABU N   H2  SING N N 3  
ABU CD  CB  SING N N 4  
ABU CD  HA1 SING N N 5  
ABU CD  HA2 SING N N 6  
ABU CB  CG  SING N N 7  
ABU CB  HB1 SING N N 8  
ABU CB  HB2 SING N N 9  
ABU CG  C   SING N N 10 
ABU CG  HG1 SING N N 11 
ABU CG  HG2 SING N N 12 
ABU C   O   DOUB N N 13 
ABU C   OXT SING N N 14 
ABU OXT HXT SING N N 15 
# 
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 
ABU SMILES           ACDLabs              12.01 "O=C(O)CCCN"                                       
ABU SMILES_CANONICAL CACTVS               3.370 "NCCCC(O)=O"                                       
ABU SMILES           CACTVS               3.370 "NCCCC(O)=O"                                       
ABU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)CN"                                     
ABU SMILES           "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)CN"                                     
ABU InChI            InChI                1.03  "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)" 
ABU InChIKey         InChI                1.03  BTCSSZJGUNDROE-UHFFFAOYSA-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 
ABU "SYSTEMATIC NAME" ACDLabs              12.01 "4-aminobutanoic acid"  
ABU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-azanylbutanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ABU "Create component"         1999-07-08 RCSB 
ABU "Modify leaving atom flag" 2011-01-26 RCSB 
ABU "Modify descriptor"        2011-06-04 RCSB 
ABU "Modify synonyms"          2021-03-01 PDBE 
ABU "Modify backbone"          2023-11-03 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ABU 
_pdbx_chem_comp_synonyms.name         "GAMMA(AMINO)-BUTYRIC ACID" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
#