data_226
# 
_chem_comp.id                                    226 
_chem_comp.name                                  naphthalene-1,2,4,5,7-pentol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-16 
_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                        208.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     226 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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                  PDBJ 
# 
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 
226 OAB  OAB  O 0 1 N N N -75.007 -14.428 18.173 4.279  -2.026 -1.179 OAB  226 1  
226 CAM  CAM  C 0 1 Y N N -75.031 -14.071 19.346 3.421  -2.990 -0.727 CAM  226 2  
226 CAN  CAN  C 0 1 Y N N -74.472 -14.875 20.338 2.117  -2.660 -0.322 CAN  226 3  
226 CAH  CAH  C 0 1 Y N N -73.845 -16.067 19.989 1.648  -1.337 -0.367 CAH  226 4  
226 CAI  CAI  C 0 1 Y N N -73.265 -16.865 20.972 0.350  -1.027 0.039  CAI  226 5  
226 OAC  OAC  O 0 1 N N N -72.635 -18.019 20.626 -0.089 0.260  -0.010 OAC  226 6  
226 CAF  CAF  C 0 1 Y N N -73.316 -16.473 22.306 -0.497 -2.034 0.494  CAF  226 7  
226 CAK  CAK  C 0 1 Y N N -73.946 -15.282 22.655 -0.048 -3.354 0.545  CAK  226 8  
226 OAE  OAE  O 0 1 N N N -74.000 -14.919 23.965 -0.935 -4.286 1.003  OAE  226 9  
226 CAO  CAO  C 0 1 Y N N -74.522 -14.480 21.674 1.256  -3.684 0.140  CAO  226 10 
226 CAL  CAL  C 0 1 Y N N -75.132 -13.271 22.011 1.724  -5.007 0.185  CAL  226 11 
226 OAA  OAA  O 0 1 N N N -75.186 -12.909 23.188 0.954  -6.048 0.619  OAA  226 12 
226 CAG  CAG  C 0 1 Y N N -75.683 -12.466 21.024 3.023  -5.317 -0.221 CAG  226 13 
226 CAJ  CAJ  C 0 1 Y N N -75.635 -12.863 19.688 3.869  -4.310 -0.676 CAJ  226 14 
226 OAD  OAD  O 0 1 N N N -76.164 -12.069 18.722 5.135  -4.629 -1.068 OAD  226 15 
226 HOAB HOAB H 0 0 N N N -75.001 -13.664 17.609 4.798  -1.674 -0.442 HOAB 226 16 
226 HAH  HAH  H 0 1 N N N -73.808 -16.374 18.954 2.289  -0.530 -0.718 HAH  226 17 
226 HOAC HOAC H 0 0 N N N -72.488 -18.031 19.688 -0.847 0.380  0.584  HOAC 226 18 
226 HAF  HAF  H 0 1 N N N -72.868 -17.092 23.069 -1.508 -1.790 0.810  HAF  226 19 
226 HOAE HOAE H 0 0 N N N -74.013 -15.697 24.509 -1.390 -3.951 1.790  HOAE 226 20 
226 HOAA HOAA H 0 0 N N N -75.200 -13.672 23.754 0.507  -5.808 1.444  HOAA 226 21 
226 HAG  HAG  H 0 1 N N N -76.150 -11.530 21.291 3.375  -6.345 -0.182 HAG  226 22 
226 HOAD HOAD H 0 0 N N N -76.288 -11.192 19.065 5.676  -4.858 -0.297 HOAD 226 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 
226 OAB CAM  SING N N 1  
226 OAD CAJ  SING N N 2  
226 CAM CAJ  DOUB Y N 3  
226 CAM CAN  SING Y N 4  
226 CAJ CAG  SING Y N 5  
226 CAH CAN  DOUB Y N 6  
226 CAH CAI  SING Y N 7  
226 CAN CAO  SING Y N 8  
226 OAC CAI  SING N N 9  
226 CAI CAF  DOUB Y N 10 
226 CAG CAL  DOUB Y N 11 
226 CAO CAL  SING Y N 12 
226 CAO CAK  DOUB Y N 13 
226 CAL OAA  SING N N 14 
226 CAF CAK  SING Y N 15 
226 CAK OAE  SING N N 16 
226 OAB HOAB SING N N 17 
226 CAH HAH  SING N N 18 
226 OAC HOAC SING N N 19 
226 CAF HAF  SING N N 20 
226 OAE HOAE SING N N 21 
226 OAA HOAA SING N N 22 
226 CAG HAG  SING N N 23 
226 OAD HOAD 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 
226 SMILES           ACDLabs              10.04 Oc2c1c(O)cc(O)cc1c(O)c(O)c2                                          
226 InChI            InChI                1.02b InChI=1/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H 
226 InChIKey         InChI                1.02b IISYZEMBGRNYTH-UHFFFAOYAX                                            
226 SMILES_CANONICAL CACTVS               3.341 Oc1cc(O)c2c(O)cc(O)c(O)c2c1                                          
226 SMILES           CACTVS               3.341 Oc1cc(O)c2c(O)cc(O)c(O)c2c1                                          
226 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c2c1c(c(cc2O)O)O)O)O                                          
226 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c2c1c(c(cc2O)O)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 
226 "SYSTEMATIC NAME" ACDLabs              10.04 naphthalene-1,2,4,5,7-pentol 
226 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 naphthalene-1,2,4,5,7-pentol 
# 
