data_AHH
# 
_chem_comp.id                                    AHH 
_chem_comp.name                                  "AMINO-HYDROXYHEPTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O3" 
_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                    2009-01-07 
_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                        161.199 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     AHH 
_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                  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 
AHH N    N    N 0 1 N N N -8.641  -1.226 13.726 -0.384 1.402  -0.162 N    AHH 1  
AHH CA   CA   C 0 1 N N R -8.806  -0.226 14.828 -0.320 -0.063 -0.091 CA   AHH 2  
AHH CB   CB   C 0 1 N N N -10.062 0.641  14.600 0.393  -0.481 1.195  CB   AHH 3  
AHH CG   CG   C 0 1 N N N -11.364 -0.063 14.914 -0.377 0.054  2.403  CG   AHH 4  
AHH O1   O1   O 0 1 N N N -6.350  0.140  14.606 1.775  -0.065 -1.294 O1   AHH 5  
AHH O2   O2   O 0 1 N N N -7.331  1.104  17.106 0.321  0.493  -3.382 O2   AHH 6  
AHH CD   CD   C 0 1 N N N -12.550 0.664  14.289 0.336  -0.363 3.690  CD   AHH 7  
AHH CE   CE   C 0 1 N N N -13.854 -0.014 14.646 -0.434 0.172  4.898  CE   AHH 8  
AHH C1   C1   C 0 1 N N S -7.622  0.749  14.785 0.450  -0.599 -1.299 C1   AHH 9  
AHH C2   C2   C 0 1 N N N -7.653  1.616  16.018 -0.252 -0.188 -2.566 C2   AHH 10 
AHH O3   O3   O 0 1 N Y N -8.083  2.836  15.920 -1.517 -0.578 -2.790 O3   AHH 11 
AHH HN1  1HN  H 0 1 N N N -7.810  -1.799 13.876 -0.765 1.632  -1.067 HN1  AHH 12 
AHH HN2  2HN  H 0 1 N N N -8.628  -0.778 12.809 0.568  1.734  -0.155 HN2  AHH 13 
AHH HCA1 1HCA H 0 0 N N N -8.877  -0.784 15.790 -1.331 -0.471 -0.095 HCA1 AHH 14 
AHH HCB1 1HCB H 0 0 N N N -9.986  1.595  15.170 1.403  -0.074 1.199  HCB1 AHH 15 
AHH HCB2 2HCB H 0 0 N N N -10.075 1.042  13.560 0.440  -1.569 1.248  HCB2 AHH 16 
AHH HCG1 1HCG H 0 0 N N N -11.333 -1.135 14.609 -1.388 -0.353 2.400  HCG1 AHH 17 
AHH HCG2 2HCG H 0 0 N N N -11.500 -0.201 16.012 -0.424 1.141  2.351  HCG2 AHH 18 
AHH HO11 1HO1 H 0 0 N N N -5.616  0.743  14.579 1.688  0.896  -1.341 HO11 AHH 19 
AHH HCD1 1HCD H 0 0 N N N -12.560 1.744  14.563 1.346  0.044  3.694  HCD1 AHH 20 
AHH HCD2 2HCD H 0 0 N N N -12.431 0.770  13.185 0.383  -1.451 3.743  HCD2 AHH 21 
AHH HCE1 1HCE H 0 0 N N N -14.721 0.517  14.189 0.073  -0.125 5.815  HCE1 AHH 22 
AHH HCE2 2HCE H 0 0 N N N -13.843 -1.094 14.371 -0.481 1.259  4.846  HCE2 AHH 23 
AHH HCE3 3HCE H 0 0 N N N -13.972 -0.120 15.749 -1.445 -0.235 4.895  HCE3 AHH 24 
AHH HC11 1HC1 H 0 0 N N N -7.752  1.371  13.868 0.497  -1.687 -1.246 HC11 AHH 25 
AHH HO31 1HO3 H 0 0 N N N -8.328  3.226  15.089 -1.968 -0.314 -3.603 HO31 AHH 26 
# 
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 
AHH N  CA   SING N N 1  
AHH N  HN1  SING N N 2  
AHH N  HN2  SING N N 3  
AHH CA CB   SING N N 4  
AHH CA C1   SING N N 5  
AHH CA HCA1 SING N N 6  
AHH CB CG   SING N N 7  
AHH CB HCB1 SING N N 8  
AHH CB HCB2 SING N N 9  
AHH CG CD   SING N N 10 
AHH CG HCG1 SING N N 11 
AHH CG HCG2 SING N N 12 
AHH O1 C1   SING N N 13 
AHH O1 HO11 SING N N 14 
AHH O2 C2   DOUB N N 15 
AHH CD CE   SING N N 16 
AHH CD HCD1 SING N N 17 
AHH CD HCD2 SING N N 18 
AHH CE HCE1 SING N N 19 
AHH CE HCE2 SING N N 20 
AHH CE HCE3 SING N N 21 
AHH C1 C2   SING N N 22 
AHH C1 HC11 SING N N 23 
AHH C2 O3   SING N N 24 
AHH O3 HO31 SING N N 25 
# 
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 
AHH SMILES           ACDLabs              10.04 "O=C(O)C(O)C(N)CCCC"                                                                          
AHH InChI            InChI                1.02b "InChI=1/C7H15NO3/c1-2-3-4-5(8)6(9)7(10)11/h5-6,9H,2-4,8H2,1H3,(H,10,11)/t5-,6+/m1/s1/f/h10H" 
AHH InChIKey         InChI                1.02b OLXJKXTUQZYCKF-YFEDAGJTDN                                                                     
AHH SMILES_CANONICAL CACTVS               3.341 "CCCC[C@@H](N)[C@H](O)C(O)=O"                                                                 
AHH SMILES           CACTVS               3.341 "CCCC[CH](N)[CH](O)C(O)=O"                                                                    
AHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@H]([C@@H](C(=O)O)O)N"                                                                 
AHH SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCC(C(C(=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 
AHH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3R)-3-amino-2-hydroxyheptanoic acid"  
AHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-3-amino-2-hydroxy-heptanoic acid" 
# 
