data_D1N # _chem_comp.id D1N _chem_comp.name "NAPHTHALENE-1,2-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,2-DIHYDROXYNAPHTHALENE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-15 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 160.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D1N _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _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 EBI # # 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 D1N O2 O2 O 0 1 N N N 19.526 21.458 15.659 5.134 -4.629 -1.070 O2 D1N 1 D1N C2 C2 C 0 1 N N N 20.841 21.044 16.027 3.869 -4.310 -0.676 C2 D1N 2 D1N C3 C3 C 0 1 N N N 21.243 19.700 15.947 3.023 -5.317 -0.221 C3 D1N 3 D1N C4 C4 C 0 1 N N N 22.553 19.376 16.313 1.724 -5.007 0.185 C4 D1N 4 D1N C5 C5 C 0 1 N N N 23.436 20.371 16.773 1.256 -3.684 0.140 C5 D1N 5 D1N C10 C10 C 0 1 N N N 23.021 21.703 16.859 2.117 -2.660 -0.322 C10 D1N 6 D1N C1 C1 C 0 1 N N N 21.717 22.025 16.480 3.421 -2.990 -0.727 C1 D1N 7 D1N O1 O1 O 0 1 N N N 21.225 23.360 16.516 4.279 -2.025 -1.177 O1 D1N 8 D1N C9 C9 C 0 1 N N N 23.898 22.718 17.300 1.648 -1.337 -0.367 C9 D1N 9 D1N C8 C8 C 0 1 N N N 25.200 22.349 17.656 0.350 -1.027 0.039 C8 D1N 10 D1N C7 C7 C 0 1 N N N 25.614 21.014 17.580 -0.497 -2.034 0.494 C7 D1N 11 D1N C6 C6 C 0 1 N N N 24.736 20.026 17.129 -0.048 -3.354 0.545 C6 D1N 12 D1N HO2 HO2 H 0 1 N N N 18.992 21.550 16.440 5.677 -4.859 -0.300 HO2 D1N 13 D1N H3 H3 H 0 1 N N N 20.557 18.936 15.611 3.366 -6.347 -0.180 H3 D1N 14 D1N H4 H4 H 0 1 N N N 22.891 18.353 16.242 1.080 -5.810 0.537 H4 D1N 15 D1N HO1 HO1 H 0 1 N N N 21.115 23.633 17.419 4.796 -1.672 -0.438 HO1 D1N 16 D1N H9 H9 H 0 1 N N N 23.574 23.747 17.361 2.284 -0.526 -0.717 H9 D1N 17 D1N H8 H8 H 0 1 N N N 25.894 23.104 17.994 -0.000 -0.000 -0.001 H8 D1N 18 D1N H7 H7 H 0 1 N N N 26.619 20.746 17.872 -1.508 -1.792 0.809 H7 D1N 19 D1N H6 H6 H 0 1 N N N 25.064 19.000 17.057 -0.727 -4.125 0.904 H6 D1N 20 # # 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 D1N O2 C2 SING N N 1 D1N O2 HO2 SING N N 2 D1N C2 C3 DOUB N N 3 D1N C2 C1 SING N N 4 D1N C3 C4 SING N N 5 D1N C3 H3 SING N N 6 D1N C4 C5 DOUB N N 7 D1N C4 H4 SING N N 8 D1N C5 C10 SING N N 9 D1N C5 C6 SING N N 10 D1N C10 C1 DOUB N N 11 D1N C10 C9 SING N N 12 D1N C1 O1 SING N N 13 D1N O1 HO1 SING N N 14 D1N C9 C8 DOUB N N 15 D1N C9 H9 SING N N 16 D1N C8 C7 SING N N 17 D1N C8 H8 SING N N 18 D1N C7 C6 DOUB N N 19 D1N C7 H7 SING N N 20 D1N C6 H6 SING N N 21 # # 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 D1N SMILES ACDLabs 10.04 "Oc1c2c(ccc1O)cccc2" D1N SMILES_CANONICAL CACTVS 3.341 Oc1ccc2ccccc2c1O D1N SMILES CACTVS 3.341 Oc1ccc2ccccc2c1O D1N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc(c2O)O" D1N SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ccc(c2O)O" D1N InChI InChI 1.03 "InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H" D1N InChIKey InChI 1.03 NXPPAOGUKPJVDI-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 D1N "SYSTEMATIC NAME" ACDLabs 10.04 "naphthalene-1,2-diol" D1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "naphthalene-1,2-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D1N "Create component" 2007-03-15 EBI D1N "Modify descriptor" 2011-06-04 RCSB D1N "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id D1N _pdbx_chem_comp_synonyms.name "1,2-DIHYDROXYNAPHTHALENE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##