data_5WT # _chem_comp.id 5WT _chem_comp.name "~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-01-08 _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 230.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5WT _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 5FE8 _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 5WT CAB C1 C 0 1 N N N 6.147 4.990 102.760 -2.415 3.023 -0.025 CAB 5WT 1 5WT CAM C2 C 0 1 N N N 7.301 5.257 101.954 -2.228 1.528 -0.007 CAM 5WT 2 5WT CAH C3 C 0 1 N N N 8.354 6.024 102.469 -3.295 0.696 0.100 CAH 5WT 3 5WT CAN C4 C 0 1 N N N 9.517 6.299 101.724 -3.109 -0.701 0.117 CAN 5WT 4 5WT OAE O1 O 0 1 N N N 10.417 6.988 102.225 -4.082 -1.429 0.214 OAE 5WT 5 5WT NAQ N1 N 0 1 N N N 9.653 5.814 100.489 -1.885 -1.251 0.028 NAQ 5WT 6 5WT CAC C5 C 0 1 N N N 10.917 6.177 99.791 -1.746 -2.709 0.050 CAC 5WT 7 5WT CAP C6 C 0 1 Y N N 8.631 5.050 99.924 -0.760 -0.462 -0.083 CAP 5WT 8 5WT CAI C7 C 0 1 Y N N 8.728 4.522 98.622 0.504 -1.031 -0.176 CAI 5WT 9 5WT CAO C8 C 0 1 Y N N 7.442 4.745 100.655 -0.892 0.940 -0.110 CAO 5WT 10 5WT CAG C9 C 0 1 Y N N 6.420 3.950 100.079 0.246 1.749 -0.224 CAG 5WT 11 5WT CAF C10 C 0 1 Y N N 6.558 3.470 98.790 1.480 1.174 -0.310 CAF 5WT 12 5WT CAL C11 C 0 1 Y N N 7.729 3.740 98.053 1.618 -0.215 -0.288 CAL 5WT 13 5WT NAJ N2 N 0 1 N N N 7.956 3.339 96.789 2.888 -0.786 -0.381 NAJ 5WT 14 5WT CAK C12 C 0 1 N N N 7.607 2.117 96.346 3.949 -0.160 0.165 CAK 5WT 15 5WT OAD O2 O 0 1 N N N 7.044 1.242 97.011 3.789 0.848 0.819 OAD 5WT 16 5WT CAA C13 C 0 1 N N N 7.970 1.879 94.862 5.336 -0.714 -0.036 CAA 5WT 17 5WT H1 H1 H 0 1 N N N 6.255 5.491 103.733 -3.476 3.257 0.057 H1 5WT 18 5WT H2 H2 H 0 1 N N N 5.249 5.369 102.251 -1.879 3.466 0.813 H2 5WT 19 5WT H3 H3 H 0 1 N N N 6.051 3.905 102.915 -2.025 3.426 -0.960 H3 5WT 20 5WT H4 H4 H 0 1 N N N 8.271 6.418 103.471 -4.291 1.107 0.173 H4 5WT 21 5WT H5 H5 H 0 1 N N N 11.546 6.781 100.461 -2.730 -3.167 0.142 H5 5WT 22 5WT H6 H6 H 0 1 N N N 11.457 5.261 99.510 -1.275 -3.043 -0.874 H6 5WT 23 5WT H7 H7 H 0 1 N N N 10.683 6.757 98.886 -1.128 -3.002 0.899 H7 5WT 24 5WT H8 H8 H 0 1 N N N 9.614 4.733 98.042 0.618 -2.105 -0.160 H8 5WT 25 5WT H9 H9 H 0 1 N N N 5.532 3.719 100.648 0.147 2.824 -0.245 H9 5WT 26 5WT H10 H10 H 0 1 N N N 5.766 2.886 98.346 2.356 1.798 -0.398 H10 5WT 27 5WT H11 H11 H 0 1 N N N 8.400 3.972 96.155 3.007 -1.633 -0.839 H11 5WT 28 5WT H12 H12 H 0 1 N N N 7.651 0.870 94.563 5.282 -1.617 -0.646 H12 5WT 29 5WT H13 H13 H 0 1 N N N 7.459 2.625 94.236 5.954 0.028 -0.541 H13 5WT 30 5WT H14 H14 H 0 1 N N N 9.058 1.973 94.731 5.776 -0.955 0.932 H14 5WT 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 5WT CAA CAK SING N N 1 5WT CAK NAJ SING N N 2 5WT CAK OAD DOUB N N 3 5WT NAJ CAL SING N N 4 5WT CAL CAI DOUB Y N 5 5WT CAL CAF SING Y N 6 5WT CAI CAP SING Y N 7 5WT CAF CAG DOUB Y N 8 5WT CAC NAQ SING N N 9 5WT CAP NAQ SING N N 10 5WT CAP CAO DOUB Y N 11 5WT CAG CAO SING Y N 12 5WT NAQ CAN SING N N 13 5WT CAO CAM SING N N 14 5WT CAN OAE DOUB N N 15 5WT CAN CAH SING N N 16 5WT CAM CAH DOUB N N 17 5WT CAM CAB SING N N 18 5WT CAB H1 SING N N 19 5WT CAB H2 SING N N 20 5WT CAB H3 SING N N 21 5WT CAH H4 SING N N 22 5WT CAC H5 SING N N 23 5WT CAC H6 SING N N 24 5WT CAC H7 SING N N 25 5WT CAI H8 SING N N 26 5WT CAG H9 SING N N 27 5WT CAF H10 SING N N 28 5WT NAJ H11 SING N N 29 5WT CAA H12 SING N N 30 5WT CAA H13 SING N N 31 5WT CAA H14 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 5WT InChI InChI 1.03 "InChI=1S/C13H14N2O2/c1-8-6-13(17)15(3)12-7-10(14-9(2)16)4-5-11(8)12/h4-7H,1-3H3,(H,14,16)" 5WT InChIKey InChI 1.03 YAOZNWQIDDSLHQ-UHFFFAOYSA-N 5WT SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(C)c2ccc(NC(C)=O)cc12" 5WT SMILES CACTVS 3.385 "CN1C(=O)C=C(C)c2ccc(NC(C)=O)cc12" 5WT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=CC(=O)N(c2c1ccc(c2)NC(=O)C)C" 5WT SMILES "OpenEye OEToolkits" 2.0.4 "CC1=CC(=O)N(c2c1ccc(c2)NC(=O)C)C" # 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 5WT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5WT "Create component" 2015-12-17 EBI 5WT "Initial release" 2016-01-13 RCSB #