data_LLK # _chem_comp.id LLK _chem_comp.name "(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-04 _chem_comp.pdbx_modified_date 2014-11-07 _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 226.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLK _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 4CDL _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 LLK C1 C1 C 0 1 Y N N -4.183 10.895 2.166 -1.997 -1.523 -0.000 C1 LLK 1 LLK O1 O1 O 0 1 N N N -4.295 9.806 -2.795 3.081 -1.811 0.000 O1 LLK 2 LLK C2 C2 C 0 1 Y N N -3.782 11.252 3.473 -3.275 -1.058 -0.000 C2 LLK 3 LLK C3 C3 C 0 1 Y N N -2.444 11.538 3.749 -3.539 0.315 0.000 C3 LLK 4 LLK O3 O3 O 0 1 N N N -2.081 11.900 5.118 -4.826 0.751 0.000 O3 LLK 5 LLK C4 C4 C 0 1 Y N N -1.507 11.472 2.730 -2.510 1.230 0.000 C4 LLK 6 LLK C5 C5 C 0 1 Y N N -1.908 11.114 1.419 -1.182 0.779 -0.000 C5 LLK 7 LLK C6 C6 C 0 1 Y N N -3.239 10.829 1.149 -0.921 -0.615 -0.001 C6 LLK 8 LLK C7 C7 C 0 1 Y N N -3.635 10.475 -0.153 0.405 -1.069 -0.001 C7 LLK 9 LLK C8 C8 C 0 1 Y N N -2.680 10.407 -1.183 1.441 -0.147 -0.001 C8 LLK 10 LLK C9 C9 C 0 1 Y N N -1.352 10.695 -0.915 1.169 1.234 -0.001 C9 LLK 11 LLK C10 C10 C 0 1 Y N N -0.957 11.048 0.390 -0.108 1.690 -0.000 C10 LLK 12 LLK C11 C11 C 0 1 N N N -3.131 10.030 -2.591 2.841 -0.618 -0.000 C11 LLK 13 LLK C12 C12 C 0 1 N N N -2.155 9.936 -3.770 3.944 0.354 0.000 C12 LLK 14 LLK C13 C13 C 0 1 N N N -2.483 9.618 -5.027 5.206 -0.071 0.001 C13 LLK 15 LLK C14 C14 C 0 1 N N N -1.414 9.553 -6.116 6.336 0.925 0.001 C14 LLK 16 LLK C31 C31 C 0 1 N N N -0.785 12.505 5.223 -5.849 -0.247 0.001 C31 LLK 17 LLK H1 H1 H 0 1 N N N -5.220 10.674 1.958 -1.808 -2.586 0.004 H1 LLK 18 LLK H2 H2 H 0 1 N N N -4.516 11.304 4.264 -4.096 -1.759 -0.000 H2 LLK 19 LLK H4 H4 H 0 1 N N N -0.470 11.694 2.935 -2.725 2.289 0.000 H4 LLK 20 LLK H7 H7 H 0 1 N N N -4.672 10.256 -0.362 0.618 -2.128 -0.000 H7 LLK 21 LLK H9 H9 H 0 1 N N N -0.619 10.649 -1.707 1.988 1.938 -0.001 H9 LLK 22 LLK H10 H10 H 0 1 N N N 0.080 11.268 0.599 -0.301 2.753 -0.000 H10 LLK 23 LLK H12 H12 H 0 1 N N N -1.115 10.144 -3.568 3.730 1.412 -0.000 H12 LLK 24 LLK H31 H31 H 0 1 N N N -0.760 13.425 4.620 -6.826 0.235 0.001 H31 LLK 25 LLK H31A H31A H 0 0 N N N -0.578 12.750 6.275 -5.750 -0.868 -0.889 H31A LLK 26 LLK H31B H31B H 0 0 N N N -0.022 11.804 4.853 -5.750 -0.868 0.891 H31B LLK 27 LLK H14 H14 H 0 1 N N N -1.881 9.277 -7.073 7.288 0.395 0.001 H14 LLK 28 LLK H14A H14A H 0 0 N N N -0.660 8.799 -5.845 6.269 1.551 -0.890 H14A LLK 29 LLK H14B H14B H 0 0 N N N -0.930 10.536 -6.214 6.269 1.551 0.890 H14B LLK 30 LLK H13 H13 H 0 1 N N N -3.513 9.405 -5.274 5.419 -1.130 0.001 H13 LLK 31 # 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 LLK C6 C1 DOUB Y N 1 LLK H1 C1 SING N N 2 LLK C1 C2 SING Y N 3 LLK O1 C11 DOUB N N 4 LLK C2 C3 DOUB Y N 5 LLK C2 H2 SING N N 6 LLK C4 C3 SING Y N 7 LLK C3 O3 SING N N 8 LLK O3 C31 SING N N 9 LLK C5 C4 DOUB Y N 10 LLK C4 H4 SING N N 11 LLK C10 C5 SING Y N 12 LLK C6 C5 SING Y N 13 LLK C7 C6 SING Y N 14 LLK C8 C7 DOUB Y N 15 LLK H7 C7 SING N N 16 LLK C11 C8 SING N N 17 LLK C8 C9 SING Y N 18 LLK H9 C9 SING N N 19 LLK C9 C10 DOUB Y N 20 LLK C10 H10 SING N N 21 LLK C12 C11 SING N N 22 LLK C13 C12 DOUB N E 23 LLK C12 H12 SING N N 24 LLK C14 C13 SING N N 25 LLK C13 H13 SING N N 26 LLK H14 C14 SING N N 27 LLK H14B C14 SING N N 28 LLK C14 H14A SING N N 29 LLK H31A C31 SING N N 30 LLK H31B C31 SING N N 31 LLK C31 H31 SING N N 32 # 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 LLK SMILES ACDLabs 12.01 "O=C(c1ccc2c(c1)ccc(OC)c2)/C=C/C" LLK InChI InChI 1.03 "InChI=1S/C15H14O2/c1-3-4-15(16)13-6-5-12-10-14(17-2)8-7-11(12)9-13/h3-10H,1-2H3/b4-3+" LLK InChIKey InChI 1.03 MDAHFYAQSIDRGG-ONEGZZNKSA-N LLK SMILES_CANONICAL CACTVS 3.385 "COc1ccc2cc(ccc2c1)C(=O)/C=C/C" LLK SMILES CACTVS 3.385 "COc1ccc2cc(ccc2c1)C(=O)C=CC" LLK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C/C(=O)c1ccc2cc(ccc2c1)OC" LLK SMILES "OpenEye OEToolkits" 1.7.6 "CC=CC(=O)c1ccc2cc(ccc2c1)OC" # 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 LLK "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one" LLK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLK "Create component" 2013-11-04 EBI LLK "Initial release" 2014-11-12 RCSB #