data_3NK # _chem_comp.id 3NK _chem_comp.name "1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-23 _chem_comp.pdbx_modified_date 2023-09-23 _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 242.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NK _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 4A29 _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 3NK C14 C14 C 0 1 N N N -18.855 12.862 -9.676 6.169 0.920 -0.002 C14 3NK 1 3NK C13 C13 C 0 1 N N N -18.491 13.771 -8.521 4.922 0.073 -0.001 C13 3NK 2 3NK C12 C12 C 0 1 N N N -19.406 13.725 -7.350 3.566 0.729 -0.002 C12 3NK 3 3NK C11 C11 C 0 1 N N N -18.968 14.540 -6.137 2.495 -0.332 -0.000 C11 3NK 4 3NK O11 O11 O 0 1 N N N -17.894 15.154 -6.055 2.803 -1.505 0.001 O11 3NK 5 3NK C2 C2 C 0 1 Y N N -19.904 14.482 -4.985 1.077 0.055 -0.001 C2 3NK 6 3NK C1 C1 C 0 1 Y N N -19.413 14.474 -3.718 0.094 -0.926 0.001 C1 3NK 7 3NK C9 C9 C 0 1 Y N N -20.283 14.396 -2.617 -1.255 -0.550 0.001 C9 3NK 8 3NK C8 C8 C 0 1 Y N N -19.784 14.377 -1.312 -2.277 -1.518 0.002 C8 3NK 9 3NK C7 C7 C 0 1 Y N N -20.601 14.307 -0.236 -3.579 -1.128 0.001 C7 3NK 10 3NK C6 C6 C 0 1 Y N N -21.992 14.240 -0.414 -3.923 0.228 -0.000 C6 3NK 11 3NK O6 O6 O 0 1 N N N -22.766 14.173 0.710 -5.232 0.589 -0.001 O6 3NK 12 3NK C15 C15 C 0 1 N N N -24.153 14.099 0.514 -6.196 -0.466 -0.000 C15 3NK 13 3NK C5 C5 C 0 1 Y N N -22.538 14.263 -1.679 -2.949 1.201 -0.001 C5 3NK 14 3NK C10 C10 C 0 1 Y N N -21.667 14.332 -2.819 -1.597 0.828 -0.000 C10 3NK 15 3NK C4 C4 C 0 1 Y N N -22.158 14.340 -4.153 -0.577 1.800 -0.002 C4 3NK 16 3NK C3 C3 C 0 1 Y N N -21.305 14.410 -5.222 0.724 1.419 0.004 C3 3NK 17 3NK ONA ONA O 0 1 N Y N -17.413 14.561 -8.576 5.011 -1.132 0.001 ONA 3NK 18 3NK H141 H141 H 0 0 N N N -18.118 12.981 -10.483 6.181 1.550 0.887 H141 3NK 19 3NK H142 H142 H 0 0 N N N -18.858 11.817 -9.333 7.047 0.274 -0.001 H142 3NK 20 3NK H143 H143 H 0 0 N N N -19.855 13.127 -10.050 6.180 1.548 -0.893 H143 3NK 21 3NK H121 H121 H 0 0 N N N -20.388 14.101 -7.673 3.462 1.350 0.888 H121 3NK 22 3NK H122 H122 H 0 0 N N N -19.501 12.675 -7.036 3.462 1.348 -0.892 H122 3NK 23 3NK H1 H1 H 0 1 N N N -18.347 14.528 -3.556 0.368 -1.971 0.001 H1 3NK 24 3NK H3 H3 H 0 1 N N N -21.690 14.411 -6.231 1.500 2.171 0.007 H3 3NK 25 3NK H8 H8 H 0 1 N N N -18.716 14.419 -1.158 -2.027 -2.569 0.002 H8 3NK 26 3NK H7 H7 H 0 1 N N N -20.183 14.303 0.760 -4.359 -1.875 0.002 H7 3NK 27 3NK H5 H5 H 0 1 N N N -23.609 14.230 -1.812 -3.224 2.246 -0.002 H5 3NK 28 3NK H151 H151 H 0 0 N N N -24.660 14.050 1.489 -6.062 -1.080 0.891 H151 3NK 29 3NK H152 H152 H 0 0 N N N -24.494 14.991 -0.032 -7.200 -0.041 -0.001 H152 3NK 30 3NK H4 H4 H 0 1 N N N -23.223 14.290 -4.327 -0.833 2.849 -0.002 H4 3NK 31 3NK H153 H153 H 0 0 N N N -24.393 13.198 -0.069 -6.061 -1.082 -0.890 H153 3NK 32 # 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 3NK C14 C13 SING N N 1 3NK C13 C12 SING N N 2 3NK C13 ONA DOUB N N 3 3NK C12 C11 SING N N 4 3NK C11 O11 DOUB N N 5 3NK C11 C2 SING N N 6 3NK C2 C1 SING Y N 7 3NK C2 C3 DOUB Y N 8 3NK C1 C9 DOUB Y N 9 3NK C9 C8 SING Y N 10 3NK C9 C10 SING Y N 11 3NK C8 C7 DOUB Y N 12 3NK C7 C6 SING Y N 13 3NK C6 O6 SING N N 14 3NK C6 C5 DOUB Y N 15 3NK O6 C15 SING N N 16 3NK C5 C10 SING Y N 17 3NK C10 C4 DOUB Y N 18 3NK C4 C3 SING Y N 19 3NK C14 H141 SING N N 20 3NK C14 H142 SING N N 21 3NK C14 H143 SING N N 22 3NK C12 H121 SING N N 23 3NK C12 H122 SING N N 24 3NK C1 H1 SING N N 25 3NK C3 H3 SING N N 26 3NK C8 H8 SING N N 27 3NK C7 H7 SING N N 28 3NK C5 H5 SING N N 29 3NK C15 H151 SING N N 30 3NK C15 H152 SING N N 31 3NK C15 H153 SING N N 32 3NK C4 H4 SING N N 33 # 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 3NK InChI InChI 1.06 "InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3" 3NK InChIKey InChI 1.06 HGXDFGVHMYOSDC-UHFFFAOYSA-N 3NK SMILES_CANONICAL CACTVS 3.385 "COc1ccc2cc(ccc2c1)C(=O)CC(C)=O" 3NK SMILES CACTVS 3.385 "COc1ccc2cc(ccc2c1)C(=O)CC(C)=O" 3NK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)CC(=O)c1ccc2cc(ccc2c1)OC" 3NK SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)CC(=O)c1ccc2cc(ccc2c1)OC" # _pdbx_chem_comp_identifier.comp_id 3NK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(6-methoxynaphthalen-2-yl)butane-1,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3NK "Create component" 2011-09-23 EBI 3NK "Other modification" 2011-09-29 EBI 3NK "Initial release" 2012-11-02 RCSB 3NK "Modify descriptor" 2023-09-23 RCSB #