data_5KL # _chem_comp.id 5KL _chem_comp.name "(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-12 _chem_comp.pdbx_modified_date 2016-10-07 _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 191.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KL _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 5E7D _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 5KL CAA C1 C 0 1 N N N 26.820 33.413 -12.157 -3.551 1.696 -0.014 CAA 5KL 1 5KL NAB N1 N 0 1 N N N 26.243 34.568 -11.352 -3.617 0.233 -0.003 NAB 5KL 2 5KL CAC C2 C 0 1 N N N 25.976 35.771 -12.199 -4.918 -0.442 0.001 CAC 5KL 3 5KL CAD C3 C 0 1 N N N 26.896 34.780 -10.175 -2.467 -0.503 0.005 CAD 5KL 4 5KL CAE C4 C 0 1 N N N 26.876 35.940 -9.370 -1.267 0.119 0.001 CAE 5KL 5 5KL CAF C5 C 0 1 N N N 27.575 36.039 -8.133 -0.076 -0.642 0.009 CAF 5KL 6 5KL OAN O1 O 0 1 N N N 28.240 35.083 -7.716 -0.131 -1.859 0.019 OAN 5KL 7 5KL CAG C6 C 0 1 Y N N 27.516 37.321 -7.223 1.235 0.038 0.005 CAG 5KL 8 5KL CAH C7 C 0 1 Y N N 27.016 38.553 -7.683 1.303 1.433 0.000 CAH 5KL 9 5KL CAI C8 C 0 1 Y N N 26.957 39.695 -6.869 2.530 2.062 -0.003 CAI 5KL 10 5KL CAJ C9 C 0 1 Y N N 27.372 39.640 -5.536 3.697 1.316 -0.001 CAJ 5KL 11 5KL CAK C10 C 0 1 Y N N 27.868 38.402 -5.042 3.644 -0.064 0.005 CAK 5KL 12 5KL CAL C11 C 0 1 Y N N 27.927 37.242 -5.869 2.418 -0.712 0.013 CAL 5KL 13 5KL OAM O2 O 0 1 N N N 28.390 36.047 -5.319 2.365 -2.068 0.024 OAM 5KL 14 5KL H1 H1 H 0 1 N N N 26.998 32.555 -11.492 -3.533 2.051 -1.045 H1 5KL 15 5KL H2 H2 H 0 1 N N N 26.109 33.124 -12.945 -4.425 2.103 0.495 H2 5KL 16 5KL H3 H3 H 0 1 N N N 27.770 33.725 -12.616 -2.646 2.023 0.498 H3 5KL 17 5KL H4 H4 H 0 1 N N N 25.561 36.576 -11.574 -5.714 0.303 -0.006 H4 5KL 18 5KL H5 H5 H 0 1 N N N 26.916 36.111 -12.659 -5.003 -1.072 -0.884 H5 5KL 19 5KL H6 H6 H 0 1 N N N 25.255 35.511 -12.988 -5.005 -1.058 0.896 H6 5KL 20 5KL H7 H7 H 0 1 N N N 27.502 33.962 -9.814 -2.516 -1.582 0.014 H7 5KL 21 5KL H8 H8 H 0 1 N N N 26.304 36.792 -9.708 -1.218 1.198 -0.007 H8 5KL 22 5KL H9 H9 H 0 1 N N N 26.664 38.623 -8.702 0.395 2.018 -0.002 H9 5KL 23 5KL H10 H10 H 0 1 N N N 26.588 40.624 -7.277 2.581 3.141 -0.008 H10 5KL 24 5KL H11 H11 H 0 1 N N N 27.318 40.511 -4.900 4.654 1.817 -0.004 H11 5KL 25 5KL H12 H12 H 0 1 N N N 28.207 38.339 -4.019 4.558 -0.639 0.006 H12 5KL 26 5KL H13 H13 H 0 1 N N N 28.463 35.391 -6.002 2.351 -2.468 -0.856 H13 5KL 27 # 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 5KL CAC NAB SING N N 1 5KL CAA NAB SING N N 2 5KL NAB CAD SING N N 3 5KL CAD CAE DOUB N E 4 5KL CAE CAF SING N N 5 5KL CAF OAN DOUB N N 6 5KL CAF CAG SING N N 7 5KL CAH CAG DOUB Y N 8 5KL CAH CAI SING Y N 9 5KL CAG CAL SING Y N 10 5KL CAI CAJ DOUB Y N 11 5KL CAL OAM SING N N 12 5KL CAL CAK DOUB Y N 13 5KL CAJ CAK SING Y N 14 5KL CAA H1 SING N N 15 5KL CAA H2 SING N N 16 5KL CAA H3 SING N N 17 5KL CAC H4 SING N N 18 5KL CAC H5 SING N N 19 5KL CAC H6 SING N N 20 5KL CAD H7 SING N N 21 5KL CAE H8 SING N N 22 5KL CAH H9 SING N N 23 5KL CAI H10 SING N N 24 5KL CAJ H11 SING N N 25 5KL CAK H12 SING N N 26 5KL OAM H13 SING N N 27 # 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 5KL SMILES ACDLabs 12.01 "CN(\C=C\C(=O)c1c(cccc1)O)C" 5KL InChI InChI 1.03 "InChI=1S/C11H13NO2/c1-12(2)8-7-11(14)9-5-3-4-6-10(9)13/h3-8,13H,1-2H3/b8-7+" 5KL InChIKey InChI 1.03 SVBCOAAIOJDZNC-BQYQJAHWSA-N 5KL SMILES_CANONICAL CACTVS 3.385 "CN(C)\C=C\C(=O)c1ccccc1O" 5KL SMILES CACTVS 3.385 "CN(C)C=CC(=O)c1ccccc1O" 5KL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)/C=C/C(=O)c1ccccc1O" 5KL SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)C=CC(=O)c1ccccc1O" # 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 5KL "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one" 5KL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(E)-3-(dimethylamino)-1-(2-hydroxyphenyl)prop-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 5KL "Create component" 2015-10-12 EBI 5KL "Initial release" 2016-10-12 RCSB #