data_17Z # _chem_comp.id 17Z _chem_comp.name "2-methylnaphthalene-1,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Menadione, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 174.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17Z _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 4HQM _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 17Z C8 C8 C 0 1 Y N N -48.459 29.662 -14.003 1.469 1.405 0.017 C8 17Z 1 17Z C13 C13 C 0 1 Y N N -47.481 28.550 -13.874 0.128 1.664 0.014 C13 17Z 2 17Z O20 O20 O 0 1 N N N -47.102 28.127 -12.636 -0.320 2.948 0.015 O20 17Z 3 17Z C12 C12 C 0 1 Y N N -46.924 27.882 -15.082 -0.789 0.594 0.010 C12 17Z 4 17Z C17 C17 C 0 1 Y N N -46.013 26.835 -14.954 -2.175 0.821 0.007 C17 17Z 5 17Z C16 C16 C 0 1 Y N N -45.509 26.234 -16.104 -3.031 -0.237 0.003 C16 17Z 6 17Z C15 C15 C 0 1 Y N N -45.901 26.662 -17.374 -2.554 -1.546 0.002 C15 17Z 7 17Z C14 C14 C 0 1 Y N N -46.812 27.703 -17.551 -1.217 -1.804 0.005 C14 17Z 8 17Z C11 C11 C 0 1 Y N N -47.346 28.339 -16.435 -0.303 -0.737 0.009 C11 17Z 9 17Z C10 C10 C 0 1 Y N N -48.323 29.459 -16.573 1.087 -0.965 0.012 C10 17Z 10 17Z O19 O19 O 0 1 N N N -48.710 29.880 -17.812 1.572 -2.235 0.012 O19 17Z 11 17Z C9 C9 C 0 1 Y N N -48.883 30.129 -15.366 1.946 0.097 0.010 C9 17Z 12 17Z C18 C18 C 0 1 N N N -49.864 31.260 -15.593 3.433 -0.150 0.014 C18 17Z 13 17Z H1 H1 H 0 1 N N N -48.863 30.133 -13.119 2.169 2.227 0.019 H1 17Z 14 17Z H2 H2 H 0 1 N N N -47.541 28.649 -11.974 -0.448 3.320 -0.868 H2 17Z 15 17Z H3 H3 H 0 1 N N N -45.703 26.495 -13.977 -2.560 1.831 0.008 H3 17Z 16 17Z H4 H4 H 0 1 N N N -44.802 25.422 -16.012 -4.097 -0.059 0.001 H4 17Z 17 17Z H5 H5 H 0 1 N N N -45.487 26.173 -18.244 -3.254 -2.368 -0.001 H5 17Z 18 17Z H6 H6 H 0 1 N N N -47.100 28.012 -18.545 -0.861 -2.823 0.005 H6 17Z 19 17Z H7 H7 H 0 1 N N N -49.330 30.594 -17.725 1.714 -2.601 -0.872 H7 17Z 20 17Z H8 H8 H 0 1 N N N -50.886 30.856 -15.636 3.793 -0.213 -1.013 H8 17Z 21 17Z H9 H9 H 0 1 N N N -49.789 31.982 -14.766 3.937 0.670 0.525 H9 17Z 22 17Z H10 H10 H 0 1 N N N -49.629 31.764 -16.542 3.644 -1.086 0.531 H10 17Z 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 17Z O19 C10 SING N N 1 17Z C14 C15 DOUB Y N 2 17Z C14 C11 SING Y N 3 17Z C15 C16 SING Y N 4 17Z C10 C11 SING Y N 5 17Z C10 C9 DOUB Y N 6 17Z C11 C12 DOUB Y N 7 17Z C16 C17 DOUB Y N 8 17Z C18 C9 SING N N 9 17Z C9 C8 SING Y N 10 17Z C12 C17 SING Y N 11 17Z C12 C13 SING Y N 12 17Z C8 C13 DOUB Y N 13 17Z C13 O20 SING N N 14 17Z C8 H1 SING N N 15 17Z O20 H2 SING N N 16 17Z C17 H3 SING N N 17 17Z C16 H4 SING N N 18 17Z C15 H5 SING N N 19 17Z C14 H6 SING N N 20 17Z O19 H7 SING N N 21 17Z C18 H8 SING N N 22 17Z C18 H9 SING N N 23 17Z C18 H10 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 17Z SMILES ACDLabs 12.01 "Oc2c1ccccc1c(O)c(c2)C" 17Z InChI InChI 1.03 "InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3" 17Z InChIKey InChI 1.03 ZJTLZYDQJHKRMQ-UHFFFAOYSA-N 17Z SMILES_CANONICAL CACTVS 3.370 "Cc1cc(O)c2ccccc2c1O" 17Z SMILES CACTVS 3.370 "Cc1cc(O)c2ccccc2c1O" 17Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c2ccccc2c1O)O" 17Z SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c2ccccc2c1O)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 17Z "SYSTEMATIC NAME" ACDLabs 12.01 "2-methylnaphthalene-1,4-diol" 17Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-methylnaphthalene-1,4-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 17Z "Create component" 2012-10-31 RCSB 17Z "Initial release" 2013-03-06 RCSB 17Z "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 17Z _pdbx_chem_comp_synonyms.name "Menadione, bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##