data_KAH
# 
_chem_comp.id                                    KAH 
_chem_comp.name                                  "5-AMINO-4-HYDROXYHEXANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-KETO-5-AMINO-HEXANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-09 
_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                        147.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KAH 
_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        1H7P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
KAH C4   C4   C 0 1 N N R 20.412 24.375 16.637 -0.500 0.360  1.146  C4   KAH 1  
KAH C5   C5   C 0 1 N N R 19.776 24.199 18.016 0.476  0.449  2.321  C5   KAH 2  
KAH N5   N5   N 0 1 N N N 18.471 24.900 18.123 1.314  -0.756 2.353  N5   KAH 3  
KAH C6   C6   C 0 1 N N N 20.734 24.630 19.117 -0.308 0.560  3.629  C6   KAH 4  
KAH C3   C3   C 0 1 N N N 20.934 25.732 16.261 0.284  0.249  -0.161 C3   KAH 5  
KAH C2   C2   C 0 1 N N N 20.449 26.345 14.972 -0.691 0.161  -1.336 C2   KAH 6  
KAH C1   C1   C 0 1 N N N 21.507 27.041 14.131 0.081  0.052  -2.625 C1   KAH 7  
KAH O1   O1   O 0 1 N N N 21.234 28.014 13.393 -0.571 -0.038 -3.794 O1   KAH 8  
KAH OH1  OH1  O 0 1 N N N 22.687 26.630 14.173 1.289  0.045  -2.606 OH1  KAH 9  
KAH OXT  OXT  O 0 1 N N N 21.460 23.329 16.489 -1.330 -0.791 1.303  OXT  KAH 10 
KAH H4   H4   H 0 1 N N N 19.575 24.262 15.910 -1.121 1.255  1.122  H4   KAH 11 
KAH H5   H5   H 0 1 N N N 19.580 23.110 18.154 1.109  1.328  2.202  H5   KAH 12 
KAH HN51 1HN5 H 0 0 N N N 18.047 24.783 19.043 0.689  -1.541 2.464  HN51 KAH 13 
KAH HN52 2HN5 H 0 0 N N N 17.833 24.609 17.382 1.730  -0.845 1.438  HN52 KAH 14 
KAH HC1  1HC  H 0 1 N N N 20.270 24.502 20.123 0.386  0.623  4.466  HC1  KAH 15 
KAH HC2  2HC  H 0 1 N N N 21.097 25.673 18.962 -0.930 1.455  3.605  HC2  KAH 16 
KAH HC3  3HC  H 0 1 N N N 21.711 24.098 19.044 -0.942 -0.318 3.749  HC3  KAH 17 
KAH HC31 1HC3 H 0 0 N N N 22.049 25.706 16.257 0.918  1.129  -0.281 HC31 KAH 18 
KAH HC32 2HC3 H 0 0 N N N 20.742 26.442 17.098 0.906  -0.645 -0.137 HC32 KAH 19 
KAH HC21 1HC2 H 0 0 N N N 19.607 27.046 15.178 -1.324 -0.717 -1.217 HC21 KAH 20 
KAH HC22 2HC2 H 0 0 N N N 19.923 25.576 14.360 -1.313 1.056  -1.360 HC22 KAH 21 
KAH H1   H1   H 0 1 N N N 21.895 28.448 12.867 -0.075 -0.108 -4.621 H1   KAH 22 
KAH HXT  HXT  H 0 1 N N N 21.855 23.438 15.632 -0.742 -1.559 1.319  HXT  KAH 23 
# 
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 
KAH C4  C5   SING N N 1  
KAH C4  C3   SING N N 2  
KAH C4  OXT  SING N N 3  
KAH C4  H4   SING N N 4  
KAH C5  N5   SING N N 5  
KAH C5  C6   SING N N 6  
KAH C5  H5   SING N N 7  
KAH N5  HN51 SING N N 8  
KAH N5  HN52 SING N N 9  
KAH C6  HC1  SING N N 10 
KAH C6  HC2  SING N N 11 
KAH C6  HC3  SING N N 12 
KAH C3  C2   SING N N 13 
KAH C3  HC31 SING N N 14 
KAH C3  HC32 SING N N 15 
KAH C2  C1   SING N N 16 
KAH C2  HC21 SING N N 17 
KAH C2  HC22 SING N N 18 
KAH C1  O1   SING N N 19 
KAH C1  OH1  DOUB N N 20 
KAH O1  H1   SING N N 21 
KAH OXT HXT  SING N N 22 
# 
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 
KAH SMILES           ACDLabs              10.04 O=C(O)CCC(O)C(N)C                                                                      
KAH InChI            InChI                1.02b InChI=1/C6H13NO3/c1-4(7)5(8)2-3-6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m1/s1/f/h9H 
KAH InChIKey         InChI                1.02b LUMVYMITQCJEGS-WRCGWVLMDX                                                              
KAH SMILES_CANONICAL CACTVS               3.341 C[C@@H](N)[C@H](O)CCC(O)=O                                                             
KAH SMILES           CACTVS               3.341 C[CH](N)[CH](O)CCC(O)=O                                                                
KAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](CCC(=O)O)O)N                                                             
KAH SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(CCC(=O)O)O)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 
KAH "SYSTEMATIC NAME" ACDLabs              10.04 "(4R,5R)-5-amino-4-hydroxyhexanoic acid"  
KAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R,5R)-5-amino-4-hydroxy-hexanoic acid" 
# 
