data_ACI
# 
_chem_comp.id                                    ACI 
_chem_comp.name                                  6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C7 H13 N O4" 
_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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         CMN 
_chem_comp.formula_weight                        175.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ACI 
_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 
ACI C1   C1   C 0 1 N N S 45.706 85.540 43.876 -1.581 0.174  -0.629 C1   ACI 1  
ACI C2   C2   C 0 1 N N S 44.346 85.670 43.227 -0.407 0.616  -1.505 C2   ACI 2  
ACI C3   C3   C 0 1 N N S 43.524 86.635 44.036 0.830  -0.189 -1.104 C3   ACI 3  
ACI C4   C4   C 0 1 N N R 43.277 86.027 45.405 1.241  0.228  0.309  C4   ACI 4  
ACI C5   C5   C 0 1 N N N 44.465 85.579 46.002 0.052  0.198  1.223  C5   ACI 5  
ACI C6   C6   C 0 1 N N N 44.313 84.608 47.136 0.303  0.189  2.709  C6   ACI 6  
ACI C7   C7   C 0 1 N N N 45.619 85.281 45.257 -1.176 0.179  0.815  C7   ACI 7  
ACI N1   N1   N 0 1 N N N 46.415 86.791 43.667 -1.993 -1.182 -1.014 N1   ACI 8  
ACI O2   O2   O 0 1 N N N 44.481 86.110 41.884 -0.713 0.373  -2.879 O2   ACI 9  
ACI O3   O3   O 0 1 N N N 42.273 86.952 43.418 1.899  0.078  -2.014 O3   ACI 10 
ACI O4   O4   O 0 1 N N N 42.533 86.890 46.288 2.237  -0.673 0.796  O4   ACI 11 
ACI O6   O6   O 0 1 N N N 43.950 83.284 46.740 -0.945 0.159  3.403  O6   ACI 12 
ACI H1   H1   H 0 1 N N N 46.240 84.677 43.414 -2.417 0.859  -0.772 H1   ACI 13 
ACI H2   H2   H 0 1 N N N 43.834 84.679 43.202 -0.218 1.678  -1.354 H2   ACI 14 
ACI H3   H3   H 0 1 N N N 44.094 87.589 44.115 0.595  -1.253 -1.117 H3   ACI 15 
ACI H4   H4   H 0 1 N N N 42.630 85.136 45.226 1.651  1.238  0.282  H4   ACI 16 
ACI H61  1H6  H 0 1 N N N 45.240 84.587 47.755 0.886  -0.692 2.974  H61  ACI 17 
ACI H62  2H6  H 0 1 N N N 43.588 85.000 47.887 0.853  1.087  2.990  H62  ACI 18 
ACI H7   H7   H 0 1 N N N 46.483 84.829 45.772 -1.957 0.166  1.561  H7   ACI 19 
ACI HN11 1HN1 H 0 0 N N N 47.332 86.703 44.104 -2.768 -1.430 -0.418 HN11 ACI 20 
ACI HN12 2HN1 H 0 0 N N N 45.893 87.602 43.997 -2.358 -1.118 -1.953 HN12 ACI 21 
ACI HO2  HO2  H 0 1 N N N 43.626 86.191 41.476 -1.498 0.899  -3.088 HO2  ACI 22 
ACI HO3  HO3  H 0 1 N N N 41.753 87.561 43.929 2.659  -0.438 -1.712 HO3  ACI 23 
ACI HO4  HO4  H 0 1 N N N 42.378 86.509 47.144 2.477  -0.372 1.683  HO4  ACI 24 
ACI HO6  HO6  H 0 1 N N N 43.853 82.669 47.457 -0.740 0.154  4.348  HO6  ACI 25 
# 
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 
ACI C1 C2   SING N N 1  
ACI C1 C7   SING N N 2  
ACI C1 N1   SING N N 3  
ACI C1 H1   SING N N 4  
ACI C2 C3   SING N N 5  
ACI C2 O2   SING N N 6  
ACI C2 H2   SING N N 7  
ACI C3 C4   SING N N 8  
ACI C3 O3   SING N N 9  
ACI C3 H3   SING N N 10 
ACI C4 C5   SING N N 11 
ACI C4 O4   SING N N 12 
ACI C4 H4   SING N N 13 
ACI C5 C6   SING N N 14 
ACI C5 C7   DOUB N N 15 
ACI C6 O6   SING N N 16 
ACI C6 H61  SING N N 17 
ACI C6 H62  SING N N 18 
ACI C7 H7   SING N N 19 
ACI N1 HN11 SING N N 20 
ACI N1 HN12 SING N N 21 
ACI O2 HO2  SING N N 22 
ACI O3 HO3  SING N N 23 
ACI O4 HO4  SING N N 24 
ACI O6 HO6  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 
ACI SMILES           ACDLabs              10.04 OC1C(=CC(N)C(O)C1O)CO                                                                
ACI InChI            InChI                1.02b InChI=1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 
ACI InChIKey         InChI                1.02b XPHOBMULWMGEBA-VZFHVOOUBJ                                                            
ACI SMILES_CANONICAL CACTVS               3.341 N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O                                               
ACI SMILES           CACTVS               3.341 N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O                                                    
ACI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO                                             
ACI SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(C(C(C(C1N)O)O)O)CO                                                              
# 
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 
ACI "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 
ACI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol 
# 
