data_DHS
# 
_chem_comp.id                                    DHS 
_chem_comp.name                                  3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        172.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DHS 
_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        1QFE 
_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 
DHS N   N   N 0  1 N Y N 6.272 25.925 49.697 -1.430 2.495  0.401  N   DHS 1  
DHS C1  C1  C 0  1 N N N 5.902 23.013 47.230 1.075  -0.014 -0.034 C1  DHS 2  
DHS C3  C3  C 0  1 N N S 6.021 24.610 49.119 -1.019 1.293  -0.338 C3  DHS 3  
DHS C4  C4  C 0  1 N N R 6.585 23.476 49.991 -1.712 0.068  0.262  C4  DHS 4  
DHS C5  C5  C 0  1 N N R 6.268 22.072 49.500 -1.090 -1.192 -0.351 C5  DHS 5  
DHS C6  C6  C 0  1 N N N 6.664 21.961 48.040 0.349  -1.315 0.153  C6  DHS 6  
DHS C7  C7  C 0  1 N N N 5.885 22.815 45.726 2.541  -0.026 0.023  C7  DHS 7  
DHS C2  C2  C 0  1 N N N 5.593 24.186 47.751 0.471  1.137  -0.247 C2  DHS 8  
DHS O2  O2  O 0  1 N N N 6.485 23.665 51.399 -3.108 0.109  -0.041 O2  DHS 9  
DHS O3  O3  O 0  1 N N N 7.013 21.116 50.262 -1.837 -2.344 0.045  O3  DHS 10 
DHS O4  O4  O -1 1 N N N 4.997 23.370 45.054 3.164  -1.123 0.228  O4  DHS 11 
DHS O5  O5  O 0  1 N N N 6.794 22.131 45.210 3.195  1.061  -0.132 O5  DHS 12 
DHS HN1 1HN H 0  1 N N N 5.897 26.677 49.118 -0.956 3.275  -0.028 HN1 DHS 13 
DHS HN2 2HN H 0  1 N N N 7.265 26.062 49.884 -2.415 2.621  0.224  HN2 DHS 14 
DHS H3  H3  H 0  1 N N N 5.027 25.079 48.929 -1.308 1.396  -1.384 H3  DHS 15 
DHS H4  H4  H 0  1 N N N 7.683 23.566 49.823 -1.571 0.057  1.342  H4  DHS 16 
DHS H5  H5  H 0  1 N N N 5.177 21.871 49.618 -1.091 -1.111 -1.438 H5  DHS 17 
DHS H61 1H6 H 0  1 N N N 6.518 20.930 47.639 0.862  -2.098 -0.405 H61 DHS 18 
DHS H62 2H6 H 0  1 N N N 7.767 22.032 47.894 0.340  -1.575 1.212  H62 DHS 19 
DHS H2  H2  H 0  1 N N N 4.990 24.798 47.058 1.083  2.020  -0.362 H2  DHS 20 
DHS HO2 HO2 H 0  1 N N N 6.833 22.964 51.937 -3.457 0.916  0.363  HO2 DHS 21 
DHS HO3 HO3 H 0  1 N N N 6.815 20.239 49.955 -1.400 -3.111 -0.351 HO3 DHS 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 
DHS N  C3  SING N N 1  
DHS N  HN1 SING N N 2  
DHS N  HN2 SING N N 3  
DHS C1 C6  SING N N 4  
DHS C1 C7  SING N N 5  
DHS C1 C2  DOUB N N 6  
DHS C3 C4  SING N N 7  
DHS C3 C2  SING N N 8  
DHS C3 H3  SING N N 9  
DHS C4 C5  SING N N 10 
DHS C4 O2  SING N N 11 
DHS C4 H4  SING N N 12 
DHS C5 C6  SING N N 13 
DHS C5 O3  SING N N 14 
DHS C5 H5  SING N N 15 
DHS C6 H61 SING N N 16 
DHS C6 H62 SING N N 17 
DHS C7 O4  SING N N 18 
DHS C7 O5  DOUB N N 19 
DHS C2 H2  SING N N 20 
DHS O2 HO2 SING N N 21 
DHS O3 HO3 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 
DHS SMILES           ACDLabs              10.04 [O-]C(=O)C1=CC(N)C(O)C(O)C1                                                                                   
DHS InChI            InChI                1.02b InChI=1/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1/fC7H10NO4/q-1 
DHS InChIKey         InChI                1.02b WPZSUTUAATWRPU-VKCGZPKUDP                                                                                     
DHS SMILES_CANONICAL CACTVS               3.341 N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O                                                                       
DHS SMILES           CACTVS               3.341 N[CH]1C=C(C[CH](O)[CH]1O)C([O-])=O                                                                            
DHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H](C(C=C1C(=O)[O-])N)O)O                                                                          
DHS SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C=C1C(=O)[O-])N)O)O                                                                                   
# 
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 
DHS "SYSTEMATIC NAME" ACDLabs              10.04 (3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate 
DHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylate      
# 
