data_HMC
# 
_chem_comp.id                                    HMC 
_chem_comp.name                                  5-HYDROXYMETHYL-CHONDURITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 O5" 
_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                         ? 
_chem_comp.formula_weight                        176.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMC 
_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        1CPU 
_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 
HMC C1  C1  C 0 1 N N S 10.199 17.665 45.027 1.573  -0.179 -0.627 C1  HMC 1  
HMC O1  O1  O 0 1 N Y N 8.999  17.748 44.102 1.975  1.139  -1.001 O1  HMC 2  
HMC C2  C2  C 0 1 N N S 11.130 18.850 44.847 0.401  -0.619 -1.507 C2  HMC 3  
HMC O2  O2  O 0 1 N N N 10.446 20.050 45.020 0.715  -0.376 -2.880 O2  HMC 4  
HMC C3  C3  C 0 1 N N S 11.698 18.804 43.389 -0.837 0.190  -1.105 C3  HMC 5  
HMC O3  O3  O 0 1 N N N 12.543 19.912 43.191 -1.902 -0.074 -2.021 O3  HMC 6  
HMC C4  C4  C 0 1 N N R 12.539 17.520 43.127 -1.251 -0.233 0.306  C4  HMC 7  
HMC O4  O4  O 0 1 N N N 12.672 17.239 41.754 -2.244 0.668  0.799  O4  HMC 8  
HMC C5  C5  C 0 1 N N N 12.074 16.221 43.877 -0.063 -0.201 1.223  C5  HMC 9  
HMC C6  C6  C 0 1 N N N 11.166 16.484 44.886 1.165  -0.184 0.816  C6  HMC 10 
HMC C7  C7  C 0 1 N N N 12.975 15.064 43.983 -0.317 -0.193 2.708  C7  HMC 11 
HMC O7  O7  O 0 1 N N N 13.965 15.262 45.014 0.930  -0.168 3.404  O7  HMC 12 
HMC H1  H1  H 0 1 N N N 9.660  17.587 46.000 2.409  -0.865 -0.768 H1  HMC 13 
HMC HO1 HO1 H 0 1 N N N 8.416  17.006 44.214 2.720  1.377  -0.432 HO1 HMC 14 
HMC H2  H2  H 0 1 N N N 11.946 18.792 45.604 0.209  -1.681 -1.358 H2  HMC 15 
HMC HO2 HO2 H 0 1 N N N 11.028 20.791 44.907 1.507  -0.892 -3.082 HO2 HMC 16 
HMC H3  H3  H 0 1 N N N 10.827 18.812 42.692 -0.599 1.254  -1.118 H3  HMC 17 
HMC HO3 HO3 H 0 1 N N N 12.887 19.884 42.306 -2.658 0.454  -1.731 HO3 HMC 18 
HMC H4  H4  H 0 1 N N N 13.527 17.789 43.566 -1.663 -1.241 0.275  H4  HMC 19 
HMC HO4 HO4 H 0 1 N N N 13.185 16.455 41.594 -2.478 0.368  1.688  HO4 HMC 20 
HMC H6  H6  H 0 1 N N N 11.217 15.683 45.643 1.945  -0.173 1.563  H6  HMC 21 
HMC H71 1H7 H 0 1 N N N 12.407 14.116 44.137 -0.870 -1.090 2.987  H71 HMC 22 
HMC H72 2H7 H 0 1 N N N 13.448 14.822 43.002 -0.898 0.689  2.973  H72 HMC 23 
HMC HO7 HO7 H 0 1 N N N 14.547 14.514 45.082 0.724  -0.163 4.349  HO7 HMC 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 
HMC C1 O1  SING N N 1  
HMC C1 C2  SING N N 2  
HMC C1 C6  SING N N 3  
HMC C1 H1  SING N N 4  
HMC O1 HO1 SING N N 5  
HMC C2 O2  SING N N 6  
HMC C2 C3  SING N N 7  
HMC C2 H2  SING N N 8  
HMC O2 HO2 SING N N 9  
HMC C3 O3  SING N N 10 
HMC C3 C4  SING N N 11 
HMC C3 H3  SING N N 12 
HMC O3 HO3 SING N N 13 
HMC C4 O4  SING N N 14 
HMC C4 C5  SING N N 15 
HMC C4 H4  SING N N 16 
HMC O4 HO4 SING N N 17 
HMC C5 C6  DOUB N N 18 
HMC C5 C7  SING N N 19 
HMC C6 H6  SING N N 20 
HMC C7 O7  SING N N 21 
HMC C7 H71 SING N N 22 
HMC C7 H72 SING N N 23 
HMC O7 HO7 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 
HMC SMILES           ACDLabs              10.04 OC1C(=CC(O)C(O)C1O)CO                                                         
HMC InChI            InChI                1.02b InChI=1/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1 
HMC InChIKey         InChI                1.02b PJPGMULJEYSZBS-VZFHVOOUBW                                                     
HMC SMILES_CANONICAL CACTVS               3.341 OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O                                       
HMC SMILES           CACTVS               3.341 OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O                                             
HMC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO                                      
HMC SMILES           "OpenEye OEToolkits" 1.5.0 C1=C(C(C(C(C1O)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 
HMC "SYSTEMATIC NAME" ACDLabs              10.04 (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol 
HMC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol 
# 
