data_DHH
# 
_chem_comp.id                                    DHH 
_chem_comp.name                                  "(S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-15 
_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                        177.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DHH 
_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        1T5F 
_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 
DHH NP1  NP1  N 0 1 N N N 88.570 43.842 -6.292 2.465  1.810  0.173  NP1  DHH 1  
DHH C02  C02  C 0 1 N N S 88.375 43.924 -7.806 2.353  0.378  0.479  C02  DHH 2  
DHH C03  C03  C 0 1 N N N 88.826 45.229 -8.385 3.580  -0.341 -0.022 C03  DHH 3  
DHH O04  O04  O 0 1 N N N 88.968 45.482 -9.561 3.902  -1.545 0.475  O04  DHH 4  
DHH O05  O05  O 0 1 N N N 88.960 46.131 -7.417 4.273  0.168  -0.870 O05  DHH 5  
DHH C06  C06  C 0 1 N N N 86.873 43.520 -8.144 1.111  -0.195 -0.207 C06  DHH 6  
DHH C07  C07  C 0 1 N N N 85.927 44.767 -8.239 -0.143 0.446  0.390  C07  DHH 7  
DHH C08  C08  C 0 1 N N N 84.526 44.226 -8.556 -1.385 -0.126 -0.296 C08  DHH 8  
DHH C09  C09  C 0 1 N N N 83.555 44.991 -7.706 -2.639 0.515  0.301  C09  DHH 9  
DHH C10  C10  C 0 1 N N N 82.114 44.839 -8.150 -3.881 -0.057 -0.385 C10  DHH 10 
DHH O1   O1   O 0 1 N N N 81.664 45.975 -8.849 -3.990 -1.451 -0.087 O1   DHH 11 
DHH O2   O2   O 0 1 N N N 81.836 43.837 -9.122 -5.044 0.624  0.090  O2   DHH 12 
DHH HP11 1HP1 H 0 0 N N N 88.262 42.952 -5.897 2.542  1.887  -0.830 HP11 DHH 13 
DHH HP12 2HP1 H 0 0 N N N 88.114 44.624 -5.823 1.585  2.231  0.430  HP12 DHH 14 
DHH H02  H02  H 0 1 N N N 89.043 43.191 -8.314 2.267  0.242  1.557  H02  DHH 15 
DHH H04  H04  H 0 1 N N N 89.254 46.310 -9.928 4.689  -2.006 0.154  H04  DHH 16 
DHH H061 1H06 H 0 0 N N N 86.821 42.904 -9.072 1.155  0.020  -1.275 H061 DHH 17 
DHH H062 2H06 H 0 0 N N N 86.482 42.773 -7.413 1.076  -1.273 -0.054 H062 DHH 18 
DHH H071 1H07 H 0 0 N N N 85.956 45.413 -7.331 -0.187 0.232  1.458  H071 DHH 19 
DHH H072 2H07 H 0 0 N N N 86.279 45.534 -8.966 -0.108 1.525  0.237  H072 DHH 20 
DHH H081 1H08 H 0 0 N N N 84.278 44.262 -9.642 -1.341 0.088  -1.364 H081 DHH 21 
DHH H082 2H08 H 0 0 N N N 84.444 43.121 -8.427 -1.420 -1.205 -0.143 H082 DHH 22 
DHH H091 1H09 H 0 0 N N N 83.668 44.715 -6.631 -2.683 0.301  1.369  H091 DHH 23 
DHH H092 2H09 H 0 0 N N N 83.840 46.067 -7.652 -2.604 1.594  0.148  H092 DHH 24 
DHH H10  H10  H 0 1 N N N 81.632 44.614 -7.170 -3.795 0.078  -1.463 H10  DHH 25 
DHH HO1  HO1  H 0 1 N N N 80.760 45.879 -9.127 -4.063 -1.526 0.874  HO1  DHH 26 
DHH HO2  HO2  H 0 1 N N N 80.932 43.741 -9.400 -5.802 0.234  -0.366 HO2  DHH 27 
# 
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 
DHH NP1 C02  SING N N 1  
DHH NP1 HP11 SING N N 2  
DHH NP1 HP12 SING N N 3  
DHH C02 C03  SING N N 4  
DHH C02 C06  SING N N 5  
DHH C02 H02  SING N N 6  
DHH C03 O04  SING N N 7  
DHH C03 O05  DOUB N N 8  
DHH O04 H04  SING N N 9  
DHH C06 C07  SING N N 10 
DHH C06 H061 SING N N 11 
DHH C06 H062 SING N N 12 
DHH C07 C08  SING N N 13 
DHH C07 H071 SING N N 14 
DHH C07 H072 SING N N 15 
DHH C08 C09  SING N N 16 
DHH C08 H081 SING N N 17 
DHH C08 H082 SING N N 18 
DHH C09 C10  SING N N 19 
DHH C09 H091 SING N N 20 
DHH C09 H092 SING N N 21 
DHH C10 O1   SING N N 22 
DHH C10 O2   SING N N 23 
DHH C10 H10  SING N N 24 
DHH O1  HO1  SING N N 25 
DHH O2  HO2  SING N N 26 
# 
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 
DHH SMILES           ACDLabs              10.04 O=C(O)C(N)CCCCC(O)O                                                                        
DHH InChI            InChI                1.02b InChI=1/C7H15NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5-6,9-10H,1-4,8H2,(H,11,12)/t5-/m0/s1/f/h11H 
DHH InChIKey         InChI                1.02b KSOGSUKZGWOZJN-YKJHHVRMDL                                                                  
DHH SMILES_CANONICAL CACTVS               3.341 N[C@@H](CCCCC(O)O)C(O)=O                                                                   
DHH SMILES           CACTVS               3.341 N[CH](CCCCC(O)O)C(O)=O                                                                     
DHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCC(O)O)C[C@@H](C(=O)O)N                                                                 
DHH SMILES           "OpenEye OEToolkits" 1.5.0 C(CCC(O)O)CC(C(=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 
DHH "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-7,7-dihydroxyheptanoic acid"  
DHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-7,7-dihydroxy-heptanoic acid" 
# 
