data_GVE
# 
_chem_comp.id                                    GVE 
_chem_comp.name                                  "METHYL 4-AMINOBUTANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        117.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GVE 
_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        1XD3 
_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 
GVE N    N    N 0 1 N N N 38.044 66.716 4.377  -0.391 0.033  -3.804 N    GVE 1  
GVE CA   CA   C 0 1 N N N 38.060 67.882 3.510  0.554  0.011  -2.680 CA   GVE 2  
GVE CB   CB   C 0 1 N N N 36.670 68.534 3.463  -0.221 0.018  -1.361 CB   GVE 3  
GVE CG   CG   C 0 1 N N N 35.687 67.722 2.584  0.763  -0.004 -0.191 CG   GVE 4  
GVE CD   CD   C 0 1 N N N 35.944 67.703 1.082  -0.000 0.002  1.108  CD   GVE 5  
GVE OE1  OE1  O 0 1 N N N 34.901 68.111 0.212  0.661  -0.014 2.275  OE1  GVE 6  
GVE OE2  OE2  O 0 1 N N N 37.049 67.302 0.646  -1.208 0.022  1.098  OE2  GVE 7  
GVE CH3  CH3  C 0 1 N N N 35.270 67.933 -1.185 -0.074 -0.008 3.527  CH3  GVE 8  
GVE HN1  1HN  H 0 1 N N N 38.040 65.886 3.820  0.161  0.028  -4.648 HN1  GVE 9  
GVE HN2  2HN  H 0 1 N N N 38.857 66.723 4.959  -0.891 -0.843 -3.780 HN2  GVE 10 
GVE HA1  1HA  H 0 1 N N N 38.787 68.610 3.898  1.195  0.891  -2.729 HA1  GVE 11 
GVE HA2  2HA  H 0 1 N N N 38.342 67.568 2.494  1.166  -0.888 -2.737 HA2  GVE 12 
GVE HB1  1HB  H 0 1 N N N 36.269 68.586 4.486  -0.863 -0.861 -1.313 HB1  GVE 13 
GVE HB2  2HB  H 0 1 N N N 36.775 69.538 3.025  -0.833 0.918  -1.304 HB2  GVE 14 
GVE HG1  1HG  H 0 1 N N N 35.734 66.679 2.930  1.405  0.875  -0.239 HG1  GVE 15 
GVE HG2  2HG  H 0 1 N N N 34.715 68.223 2.702  1.375  -0.904 -0.248 HG2  GVE 16 
GVE HH31 1HH3 H 0 0 N N N 34.361 67.888 -1.802 0.627  -0.024 4.361  HH31 GVE 17 
GVE HH32 2HH3 H 0 0 N N N 35.892 68.780 -1.510 -0.686 0.891  3.584  HH32 GVE 18 
GVE HH33 3HH3 H 0 0 N N N 35.836 66.997 -1.298 -0.716 -0.888 3.575  HH33 GVE 19 
# 
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 
GVE N   CA   SING N N 1  
GVE N   HN1  SING N N 2  
GVE N   HN2  SING N N 3  
GVE CA  CB   SING N N 4  
GVE CA  HA1  SING N N 5  
GVE CA  HA2  SING N N 6  
GVE CB  CG   SING N N 7  
GVE CB  HB1  SING N N 8  
GVE CB  HB2  SING N N 9  
GVE CG  CD   SING N N 10 
GVE CG  HG1  SING N N 11 
GVE CG  HG2  SING N N 12 
GVE CD  OE1  SING N N 13 
GVE CD  OE2  DOUB N N 14 
GVE OE1 CH3  SING N N 15 
GVE CH3 HH31 SING N N 16 
GVE CH3 HH32 SING N N 17 
GVE CH3 HH33 SING N N 18 
# 
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 
GVE SMILES           ACDLabs              10.04 O=C(OC)CCCN                                    
GVE InChI            InChI                1.02b InChI=1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3 
GVE InChIKey         InChI                1.02b KVQGGLZHHFGHPU-UHFFFAOYAX                      
GVE SMILES_CANONICAL CACTVS               3.341 COC(=O)CCCN                                    
GVE SMILES           CACTVS               3.341 COC(=O)CCCN                                    
GVE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)CCCN                                    
GVE SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)CCCN                                    
# 
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 
GVE "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 4-aminobutanoate" 
GVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 4-aminobutanoate" 
# 
