data_ADH
# 
_chem_comp.id                                    ADH 
_chem_comp.name                                  "1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-30 
_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                        159.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ADH 
_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        1KCK 
_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 
ADH C1   C1   C 0 1 N N S 45.977 85.657 44.397 -1.370 0.296  -0.416 C1   ADH 1  
ADH C2   C2   C 0 1 N N S 44.636 85.684 43.627 -0.229 0.602  -1.389 C2   ADH 2  
ADH C3   C3   C 0 1 N N S 43.718 86.642 44.351 0.921  -0.367 -1.112 C3   ADH 3  
ADH C4   C4   C 0 1 N N N 43.449 86.055 45.761 1.507  -0.041 0.263  C4   ADH 4  
ADH C5   C5   C 0 1 N N N 44.589 85.596 46.506 0.409  0.061  1.281  C5   ADH 5  
ADH C6   C6   C 0 1 N N N 44.377 84.328 47.296 0.786  -0.016 2.737  C6   ADH 6  
ADH C7   C7   C 0 1 N N N 45.824 85.374 45.807 -0.841 0.213  0.985  C7   ADH 7  
ADH N1   N1   N 0 1 N N N 46.685 86.958 44.180 -1.990 -0.984 -0.780 N1   ADH 8  
ADH O2   O2   O 0 1 N N N 44.915 86.064 42.282 -0.685 0.435  -2.733 O2   ADH 9  
ADH O3   O3   O 0 1 N N N 42.459 86.749 43.688 1.932  -0.219 -2.111 O3   ADH 10 
ADH O6   O6   O 0 1 N N N 43.701 83.281 46.603 -0.389 0.099  3.541  O6   ADH 11 
ADH H1   H1   H 0 1 N N N 46.586 84.815 43.992 -2.117 1.088  -0.474 H1   ADH 12 
ADH H2   H2   H 0 1 N N N 44.125 84.693 43.589 0.111  1.627  -1.242 H2   ADH 13 
ADH H3   H3   H 0 1 N N N 44.198 87.647 44.387 0.547  -1.391 -1.118 H3   ADH 14 
ADH H41  1H4  H 0 1 N N N 42.881 86.796 46.370 2.042  0.906  0.212  H41  ADH 15 
ADH H42  2H4  H 0 1 N N N 42.699 85.233 45.684 2.199  -0.830 0.557  H42  ADH 16 
ADH H61  1H6  H 0 1 N N N 45.351 83.957 47.692 1.269  -0.973 2.937  H61  ADH 17 
ADH H62  2H6  H 0 1 N N N 43.849 84.556 48.251 1.473  0.794  2.979  H62  ADH 18 
ADH H71  1H7  H 0 1 N N N 46.682 84.973 46.371 -1.549 0.283  1.798  H71  ADH 19 
ADH HN12 2HN1 H 0 0 N N N 47.569 86.940 44.687 -2.735 -1.144 -0.119 HN12 ADH 20 
ADH HN22 2HN2 H 0 0 N N N 46.108 87.761 44.429 -2.424 -0.851 -1.681 HN22 ADH 21 
ADH HO2  HO2  H 0 1 N N N 44.091 86.080 41.809 -1.408 1.064  -2.863 HO2  ADH 22 
ADH HO3  HO3  H 0 1 N N N 41.882 87.351 44.143 2.640  -0.838 -1.886 HO3  ADH 23 
ADH HO6  HO6  H 0 1 N N N 43.567 82.482 47.100 -0.104 0.044  4.463  HO6  ADH 24 
# 
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 
ADH C1 C2   SING N N 1  
ADH C1 C7   SING N N 2  
ADH C1 N1   SING N N 3  
ADH C1 H1   SING N N 4  
ADH C2 C3   SING N N 5  
ADH C2 O2   SING N N 6  
ADH C2 H2   SING N N 7  
ADH C3 C4   SING N N 8  
ADH C3 O3   SING N N 9  
ADH C3 H3   SING N N 10 
ADH C4 C5   SING N N 11 
ADH C4 H41  SING N N 12 
ADH C4 H42  SING N N 13 
ADH C5 C6   SING N N 14 
ADH C5 C7   DOUB N N 15 
ADH C6 O6   SING N N 16 
ADH C6 H61  SING N N 17 
ADH C6 H62  SING N N 18 
ADH C7 H71  SING N N 19 
ADH N1 HN12 SING N N 20 
ADH N1 HN22 SING N N 21 
ADH O2 HO2  SING N N 22 
ADH O3 HO3  SING N N 23 
ADH O6 HO6  SING N N 24 
# 
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 
ADH SMILES           ACDLabs              10.04 OC1CC(=CC(N)C1O)CO                                                               
ADH InChI            InChI                1.02b InChI=1/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1 
ADH InChIKey         InChI                1.02b BMZJPVSGERKRHP-ACZMJKKPBS                                                        
ADH SMILES_CANONICAL CACTVS               3.341 N[C@H]1C=C(CO)C[C@H](O)[C@H]1O                                                   
ADH SMILES           CACTVS               3.341 N[CH]1C=C(CO)C[CH](O)[CH]1O                                                      
ADH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@H](C=C1CO)N)O)O                                                
ADH SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C=C1CO)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 
ADH "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol 
ADH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol 
# 
