data_D48 # _chem_comp.id D48 _chem_comp.name naphthalene-2,3-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-18 _chem_comp.pdbx_modified_date 2018-02-16 _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 160.169 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D48 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6FBA _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 D48 O1 O1 O 0 1 N N N 63.631 61.722 -122.973 -2.855 1.372 -0.019 O1 D48 1 D48 C1 C1 C 0 1 Y N N 63.568 60.440 -123.426 -1.673 0.701 -0.011 C1 D48 2 D48 C2 C2 C 0 1 Y N N 64.487 59.931 -124.294 -0.501 1.400 -0.018 C2 D48 3 D48 C3 C3 C 0 1 Y N N 64.403 58.583 -124.719 0.722 0.709 -0.009 C3 D48 4 D48 C4 C4 C 0 1 Y N N 65.353 58.023 -125.599 1.947 1.397 -0.016 C4 D48 5 D48 C5 C5 C 0 1 Y N N 65.267 56.720 -125.968 3.114 0.697 -0.006 C5 D48 6 D48 C6 C6 C 0 1 Y N N 64.214 55.915 -125.500 3.114 -0.697 0.009 C6 D48 7 D48 C7 C7 C 0 1 Y N N 63.258 56.432 -124.686 1.947 -1.398 0.016 C7 D48 8 D48 C8 C8 C 0 1 Y N N 63.328 57.774 -124.255 0.722 -0.709 0.007 C8 D48 9 D48 C9 C9 C 0 1 Y N N 62.371 58.334 -123.369 -0.501 -1.400 0.014 C9 D48 10 D48 C10 C10 C 0 1 Y N N 62.494 59.633 -122.963 -1.673 -0.701 0.010 C10 D48 11 D48 O2 O2 O 0 1 N N N 61.650 60.230 -122.085 -2.855 -1.372 0.023 O2 D48 12 D48 H1 H1 H 0 1 N N N 62.906 61.885 -122.381 -3.195 1.580 0.862 H1 D48 13 D48 H2 H2 H 0 1 N N N 65.285 60.560 -124.660 -0.514 2.480 -0.031 H2 D48 14 D48 H3 H3 H 0 1 N N N 66.155 58.636 -125.982 1.963 2.477 -0.028 H3 D48 15 D48 H4 H4 H 0 1 N N N 66.013 56.299 -126.626 4.054 1.229 -0.012 H4 D48 16 D48 H5 H5 H 0 1 N N N 64.165 54.876 -125.790 4.054 -1.229 0.016 H5 D48 17 D48 H6 H6 H 0 1 N N N 62.436 55.810 -124.365 1.963 -2.477 0.028 H6 D48 18 D48 H7 H7 H 0 1 N N N 61.546 57.734 -123.016 -0.514 -2.480 0.026 H7 D48 19 D48 H8 H8 H 0 1 N N N 60.969 59.617 -121.833 -3.198 -1.580 -0.857 H8 D48 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 D48 C5 C4 DOUB Y N 1 D48 C5 C6 SING Y N 2 D48 C4 C3 SING Y N 3 D48 C6 C7 DOUB Y N 4 D48 C3 C2 DOUB Y N 5 D48 C3 C8 SING Y N 6 D48 C7 C8 SING Y N 7 D48 C2 C1 SING Y N 8 D48 C8 C9 DOUB Y N 9 D48 C1 O1 SING N N 10 D48 C1 C10 DOUB Y N 11 D48 C9 C10 SING Y N 12 D48 C10 O2 SING N N 13 D48 O1 H1 SING N N 14 D48 C2 H2 SING N N 15 D48 C4 H3 SING N N 16 D48 C5 H4 SING N N 17 D48 C6 H5 SING N N 18 D48 C7 H6 SING N N 19 D48 C9 H7 SING N N 20 D48 O2 H8 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 D48 InChI InChI 1.03 "InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H" D48 InChIKey InChI 1.03 JRNGUTKWMSBIBF-UHFFFAOYSA-N D48 SMILES_CANONICAL CACTVS 3.385 Oc1cc2ccccc2cc1O D48 SMILES CACTVS 3.385 Oc1cc2ccccc2cc1O D48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(c(cc2c1)O)O" D48 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(c(cc2c1)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 D48 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 naphthalene-2,3-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 D48 "Create component" 2017-12-18 EBI D48 "Initial release" 2018-02-21 RCSB #