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 2011-06-04 _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 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" 226 InChI InChI 1.03 "InChI=1S/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 1.03 IISYZEMBGRNYTH-UHFFFAOYSA-N # 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 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 226 "Create component" 2007-07-16 PDBJ 226 "Modify descriptor" 2011-06-04 RCSB #