data_EXO
# 
_chem_comp.id                                    EXO 
_chem_comp.name                                  (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-04-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        160.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EXO 
_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 
EXO OBG  OBG  O 0 1 N N N 11.498 16.016 12.328 -2.650 -0.584 -0.108 OBG  EXO 1  
EXO CBA  CBA  C 0 1 N N R 10.773 17.069 11.666 -1.369 -0.227 0.414  CBA  EXO 2  
EXO CBB  CBB  C 0 1 N N S 10.704 18.273 12.585 -0.285 -1.094 -0.235 CBB  EXO 3  
EXO OBI  OBI  O 0 1 N N N 10.125 17.914 13.846 -0.468 -2.457 0.153  OBI  EXO 4  
EXO CBF  CBF  C 0 1 N N N 11.534 17.532 10.453 -1.077 1.223  0.098  CBF  EXO 5  
EXO CBH  CBH  C 0 1 N N N 12.567 16.823 10.042 -2.003 1.999  -0.408 CBH  EXO 6  
EXO CBE  CBE  C 0 1 N N N 11.138 18.804 9.695  0.311  1.754  0.383  CBE  EXO 7  
EXO CBD  CBD  C 0 1 N N R 10.724 19.986 10.600 1.333  0.815  -0.265 CBD  EXO 8  
EXO OBK  OBK  O 0 1 N N N 9.968  20.887 9.740  2.654  1.226  0.095  OBK  EXO 9  
EXO CBC  CBC  C 0 1 N N S 10.011 19.488 11.910 1.093  -0.614 0.224  CBC  EXO 10 
EXO OBJ  OBJ  O 0 1 N N N 9.764  20.468 12.952 2.099  -1.475 -0.314 OBJ  EXO 11 
EXO HBG  HBG  H 0 1 N N N 11.658 15.307 11.716 -3.297 -0.005 0.318  HBG  EXO 12 
EXO HBA  HBA  H 0 1 N N N 9.777  16.686 11.397 -1.359 -0.376 1.494  HBA  EXO 13 
EXO HBB  HBB  H 0 1 N N N 11.731 18.608 12.790 -0.355 -1.013 -1.320 HBB  EXO 14 
EXO HBI  HBI  H 0 1 N N N 10.811 17.835 14.499 -1.347 -2.719 -0.154 HBI  EXO 15 
EXO HBH1 1HBH H 0 0 N N N 12.934 15.917 10.500 -1.779 3.033  -0.629 HBH1 EXO 16 
EXO HBH2 2HBH H 0 0 N N N 12.983 17.303 9.169  -2.989 1.606  -0.606 HBH2 EXO 17 
EXO HBE1 1HBE H 0 0 N N N 10.258 18.548 9.087  0.476  1.788  1.459  HBE1 EXO 18 
EXO HBE2 2HBE H 0 0 N N N 12.005 19.124 9.098  0.413  2.754  -0.039 HBE2 EXO 19 
EXO HBD  HBD  H 0 1 N N N 11.575 20.546 11.014 1.225  0.851  -1.349 HBD  EXO 20 
EXO HBK  HBK  H 0 1 N N N 9.803  21.701 10.201 2.763  2.130  -0.230 HBK  EXO 21 
EXO HBC  HBC  H 0 1 N N N 9.036  19.208 11.483 1.141  -0.637 1.312  HBC  EXO 22 
EXO HBJ  HBJ  H 0 1 N N N 9.710  20.030 13.793 2.951  -1.138 -0.002 HBJ  EXO 23 
# 
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 
EXO OBG CBA  SING N N 1  
EXO OBG HBG  SING N N 2  
EXO CBA CBB  SING N N 3  
EXO CBA CBF  SING N N 4  
EXO CBA HBA  SING N N 5  
EXO CBB OBI  SING N N 6  
EXO CBB CBC  SING N N 7  
EXO CBB HBB  SING N N 8  
EXO OBI HBI  SING N N 9  
EXO CBF CBH  DOUB N N 10 
EXO CBF CBE  SING N N 11 
EXO CBH HBH1 SING N N 12 
EXO CBH HBH2 SING N N 13 
EXO CBE CBD  SING N N 14 
EXO CBE HBE1 SING N N 15 
EXO CBE HBE2 SING N N 16 
EXO CBD OBK  SING N N 17 
EXO CBD CBC  SING N N 18 
EXO CBD HBD  SING N N 19 
EXO OBK HBK  SING N N 20 
EXO CBC OBJ  SING N N 21 
EXO CBC HBC  SING N N 22 
EXO OBJ HBJ  SING N N 23 
# 
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 
EXO SMILES           ACDLabs              10.04 OC1CC(=C)/C(O)C(O)C1O                                                      
EXO InChI            InChI                1.02b InChI=1/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4-11H,1-2H2/t4-,5-,6+,7+/m1/s1 
EXO InChIKey         InChI                1.02b DRZDCPGIBPDBFY-JWXFUTCRBD                                                  
EXO SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CC(=C)[C@@H](O)[C@H](O)[C@H]1O                                     
EXO SMILES           CACTVS               3.341 O[CH]1CC(=C)[CH](O)[CH](O)[CH]1O                                           
EXO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C1C[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O                                     
EXO SMILES           "OpenEye OEToolkits" 1.5.0 C=C1CC(C(C(C1O)O)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 
EXO "SYSTEMATIC NAME" ACDLabs              10.04 (1R,2S,3S,4R)-5-methylidenecyclohexane-1,2,3,4-tetrol 
EXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2S,3S,4R)-5-methylidenecyclohexane-1,2,3,4-tetrol 
# 
