data_AHA
# 
_chem_comp.id                                    AHA 
_chem_comp.name                                  "6-AMINO HEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ACA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        131.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AHA 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AHA C1  C1  C 0 1 N N N -8.841  -4.085 5.308 -0.069 0.002  -2.763 C1  AHA 1  
AHA C2  C2  C 0 1 N N N -7.623  -3.238 4.921 0.736  0.009  -1.490 C2  AHA 2  
AHA C3  C3  C 0 1 N N N -7.234  -2.323 6.084 -0.210 -0.008 -0.288 C3  AHA 3  
AHA C4  C4  C 0 1 N N N -5.783  -1.872 5.910 0.607  -0.001 1.004  C4  AHA 4  
AHA C5  C5  C 0 1 N N N -5.051  -1.969 7.257 -0.338 -0.020 2.207  C5  AHA 5  
AHA C6  C6  C 0 1 N N N -3.608  -1.516 7.062 0.479  -0.012 3.500  C6  AHA 6  
AHA N   N   N 0 1 N N N -2.803  -1.743 8.292 -0.428 -0.030 4.654  N   AHA 7  
AHA O1  O1  O 0 1 N N N -8.799  -5.262 4.998 -1.276 -0.016 -2.714 O1  AHA 8  
AHA O2  O2  O 0 1 N N N -9.744  -3.503 5.879 0.553  0.016  -3.952 O2  AHA 9  
AHA H21 1H2 H 0 1 N N N -7.873  -2.623 4.044 1.351  0.909  -1.454 H21 AHA 10 
AHA H22 2H2 H 0 1 N N N -6.779  -3.902 4.682 1.377  -0.870 -1.461 H22 AHA 11 
AHA H31 1H3 H 0 1 N N N -7.338  -2.869 7.033 -0.825 -0.908 -0.323 H31 AHA 12 
AHA H32 2H3 H 0 1 N N N -7.894  -1.443 6.096 -0.851 0.871  -0.317 H32 AHA 13 
AHA H41 1H4 H 0 1 N N N -5.763  -0.831 5.556 1.222  0.897  1.040  H41 AHA 14 
AHA H42 2H4 H 0 1 N N N -5.284  -2.519 5.174 1.249  -0.881 1.033  H42 AHA 15 
AHA H51 1H5 H 0 1 N N N -5.072  -3.007 7.621 -0.953 -0.919 2.171  H51 AHA 16 
AHA H52 2H5 H 0 1 N N N -5.547  -1.323 7.997 -0.980 0.860  2.178  H52 AHA 17 
AHA H61 1H6 H 0 1 N N N -3.607  -0.439 6.837 1.094  0.886  3.535  H61 AHA 18 
AHA H62 2H6 H 0 1 N N N -3.163  -2.088 6.234 1.121  -0.893 3.529  H62 AHA 19 
AHA HN1 1HN H 0 1 N N N -2.949  -0.987 8.930 0.151  -0.024 5.479  HN1 AHA 20 
AHA HN2 2HN H 0 1 N N N -1.834  -1.794 8.052 -0.927 0.846  4.644  HN2 AHA 21 
AHA HO2 HO2 H 0 1 N N N -10.449 -4.113 6.062 0.036  0.011  -4.769 HO2 AHA 22 
# 
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 
AHA C1 C2  SING N N 1  
AHA C1 O1  DOUB N N 2  
AHA C1 O2  SING N N 3  
AHA C2 C3  SING N N 4  
AHA C2 H21 SING N N 5  
AHA C2 H22 SING N N 6  
AHA C3 C4  SING N N 7  
AHA C3 H31 SING N N 8  
AHA C3 H32 SING N N 9  
AHA C4 C5  SING N N 10 
AHA C4 H41 SING N N 11 
AHA C4 H42 SING N N 12 
AHA C5 C6  SING N N 13 
AHA C5 H51 SING N N 14 
AHA C5 H52 SING N N 15 
AHA C6 N   SING N N 16 
AHA C6 H61 SING N N 17 
AHA C6 H62 SING N N 18 
AHA N  HN1 SING N N 19 
AHA N  HN2 SING N N 20 
AHA O2 HO2 SING N N 21 
# 
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 
AHA SMILES           ACDLabs              10.04 O=C(O)CCCCCN                                               
AHA InChI            InChI                1.02b InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H 
AHA InChIKey         InChI                1.02b SLXKOJJOQWFEFD-FZOZFQFYCD                                  
AHA SMILES_CANONICAL CACTVS               3.341 NCCCCCC(O)=O                                               
AHA SMILES           CACTVS               3.341 NCCCCCC(O)=O                                               
AHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCC(=O)O)CCN                                             
AHA SMILES           "OpenEye OEToolkits" 1.5.0 C(CCC(=O)O)CCN                                             
# 
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 
AHA "SYSTEMATIC NAME" ACDLabs              10.04 "6-aminohexanoic acid" 
AHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-aminohexanoic acid" 
# 
