data_JYZ # _chem_comp.id JYZ _chem_comp.name "(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2020-04-03 _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 310.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JYZ _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 6RCB _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 JYZ C01 C1 C 0 1 N N N -21.830 13.360 -16.636 5.329 2.461 -1.321 C01 JYZ 1 JYZ C03 C2 C 0 1 Y N N -22.043 12.739 -14.354 4.631 0.486 -0.195 C03 JYZ 2 JYZ C04 C3 C 0 1 Y N N -22.193 14.079 -14.031 3.343 0.976 -0.254 C04 JYZ 3 JYZ C05 C4 C 0 1 Y N N -22.408 14.465 -12.713 2.287 0.228 0.287 C05 JYZ 4 JYZ C06 C5 C 0 1 N N N -22.588 15.926 -12.281 0.917 0.742 0.227 C06 JYZ 5 JYZ C07 C6 C 0 1 N N N -22.473 17.018 -13.020 -0.141 -0.130 0.086 C07 JYZ 6 JYZ C08 C7 C 0 1 N N N -22.102 17.049 -14.502 0.104 -1.518 -0.165 C08 JYZ 7 JYZ C10 C8 C 0 1 N N N -22.708 18.353 -12.327 -1.522 0.366 0.194 C10 JYZ 8 JYZ C13 C9 C 0 1 Y N N -22.523 20.934 -12.562 -3.871 -0.009 0.116 C13 JYZ 9 JYZ C14 C10 C 0 1 Y N N -22.938 21.236 -11.273 -4.173 1.099 0.894 C14 JYZ 10 JYZ C15 C11 C 0 1 Y N N -23.046 22.558 -10.868 -5.471 1.573 0.947 C15 JYZ 11 JYZ C16 C12 C 0 1 Y N N -22.735 23.582 -11.750 -6.469 0.946 0.225 C16 JYZ 12 JYZ C17 C13 C 0 1 Y N N -22.315 23.283 -13.037 -6.176 -0.159 -0.553 C17 JYZ 13 JYZ C18 C14 C 0 1 Y N N -22.210 21.959 -13.437 -4.878 -0.640 -0.612 C18 JYZ 14 JYZ C20 C15 C 0 1 Y N N -22.485 13.502 -11.720 2.547 -1.014 0.882 C20 JYZ 15 JYZ C21 C16 C 0 1 Y N N -22.337 12.164 -12.040 3.836 -1.494 0.936 C21 JYZ 16 JYZ C22 C17 C 0 1 Y N N -22.117 11.784 -13.352 4.881 -0.752 0.401 C22 JYZ 17 JYZ N09 N1 N 0 1 N N N -21.818 17.084 -15.598 0.299 -2.619 -0.365 N09 JYZ 18 JYZ N12 N2 N 0 1 N N N -22.381 19.569 -13.056 -2.556 -0.487 0.056 N12 JYZ 19 JYZ O02 O1 O 0 1 N N N -21.818 12.336 -15.679 5.657 1.206 -0.722 O02 JYZ 20 JYZ O11 O2 O 0 1 N N N -23.135 18.356 -11.225 -1.730 1.545 0.408 O11 JYZ 21 JYZ O19 O3 O 0 1 N N N -21.789 21.640 -14.733 -4.588 -1.727 -1.376 O19 JYZ 22 JYZ O23 O4 O 0 1 N N N -21.972 10.427 -13.666 6.150 -1.232 0.457 O23 JYZ 23 JYZ H1 H1 H 0 1 N N N -21.644 12.933 -17.633 4.631 2.299 -2.143 H1 JYZ 24 JYZ H2 H2 H 0 1 N N N -22.811 13.858 -16.627 4.868 3.109 -0.576 H2 JYZ 25 JYZ H3 H3 H 0 1 N N N -21.044 14.093 -16.399 6.236 2.930 -1.701 H3 JYZ 26 JYZ H4 H4 H 0 1 N N N -22.142 14.827 -14.808 3.149 1.934 -0.714 H4 JYZ 27 JYZ H5 H5 H 0 1 N N N -22.840 16.083 -11.243 0.735 1.805 0.294 H5 JYZ 28 JYZ H6 H6 H 0 1 N N N -23.177 20.440 -10.584 -3.395 1.590 1.459 H6 JYZ 29 JYZ H7 H7 H 0 1 N N N -23.373 22.790 -9.865 -5.705 2.435 1.554 H7 JYZ 30 JYZ H8 H8 H 0 1 N N N -22.820 24.611 -11.435 -7.482 1.320 0.269 H8 JYZ 31 JYZ H9 H9 H 0 1 N N N -22.070 24.078 -13.726 -6.958 -0.647 -1.115 H9 JYZ 32 JYZ H10 H10 H 0 1 N N N -22.661 13.796 -10.696 1.737 -1.593 1.300 H10 JYZ 33 JYZ H11 H11 H 0 1 N N N -22.393 11.415 -11.264 4.035 -2.451 1.395 H11 JYZ 34 JYZ H12 H12 H 0 1 N N N -22.025 19.458 -13.984 -2.390 -1.433 -0.084 H12 JYZ 35 JYZ H13 H13 H 0 1 N N N -21.774 20.696 -14.838 -4.339 -1.512 -2.286 H13 JYZ 36 JYZ H14 H14 H 0 1 N N N -22.048 9.908 -12.874 6.633 -0.972 1.253 H14 JYZ 37 # # 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 JYZ C01 O02 SING N N 1 JYZ O02 C03 SING N N 2 JYZ N09 C08 TRIP N N 3 JYZ O19 C18 SING N N 4 JYZ C08 C07 SING N N 5 JYZ C03 C04 DOUB Y N 6 JYZ C03 C22 SING Y N 7 JYZ C04 C05 SING Y N 8 JYZ O23 C22 SING N N 9 JYZ C18 C17 DOUB Y N 10 JYZ C18 C13 SING Y N 11 JYZ C22 C21 DOUB Y N 12 JYZ N12 C13 SING N N 13 JYZ N12 C10 SING N N 14 JYZ C17 C16 SING Y N 15 JYZ C07 C10 SING N N 16 JYZ C07 C06 DOUB N E 17 JYZ C05 C06 SING N N 18 JYZ C05 C20 DOUB Y N 19 JYZ C13 C14 DOUB Y N 20 JYZ C10 O11 DOUB N N 21 JYZ C21 C20 SING Y N 22 JYZ C16 C15 DOUB Y N 23 JYZ C14 C15 SING Y N 24 JYZ C01 H1 SING N N 25 JYZ C01 H2 SING N N 26 JYZ C01 H3 SING N N 27 JYZ C04 H4 SING N N 28 JYZ C06 H5 SING N N 29 JYZ C14 H6 SING N N 30 JYZ C15 H7 SING N N 31 JYZ C16 H8 SING N N 32 JYZ C17 H9 SING N N 33 JYZ C20 H10 SING N N 34 JYZ C21 H11 SING N N 35 JYZ N12 H12 SING N N 36 JYZ O19 H13 SING N N 37 JYZ O23 H14 SING N N 38 # # 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 JYZ InChI InChI 1.03 "InChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+" JYZ InChIKey InChI 1.03 UJFGQFJVAPMCHZ-XYOKQWHBSA-N JYZ SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2ccccc2O" JYZ SMILES CACTVS 3.385 "COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O" JYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2ccccc2O" JYZ SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O" # _pdbx_chem_comp_identifier.comp_id JYZ _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 "(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JYZ "Create component" 2019-04-11 RCSB JYZ "Initial release" 2020-04-08 RCSB ##