data_ODZ # _chem_comp.id ODZ _chem_comp.name "2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-28 _chem_comp.pdbx_modified_date 2020-06-19 _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 263.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODZ _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 6Y6U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 ODZ C1 C1 C 0 1 N N N -6.374 2.323 17.183 -4.690 0.246 0.121 C1 ODZ 1 ODZ O1 O1 O 0 1 N N N -12.942 2.282 14.827 6.169 -0.471 1.134 O1 ODZ 2 ODZ C2 C2 C 0 1 N N N -5.491 3.543 17.008 -3.540 0.527 -0.811 C2 ODZ 3 ODZ C3 C3 C 0 1 N N S -5.736 4.559 18.123 -2.219 0.236 -0.095 C3 ODZ 4 ODZ C4 C4 C 0 1 N N N -8.141 5.029 17.683 0.166 0.323 -0.584 C4 ODZ 5 ODZ C5 C5 C 0 1 N N N -9.555 5.251 18.212 1.316 0.604 -1.516 C5 ODZ 6 ODZ C6 C6 C 0 1 Y N N -10.512 4.551 17.319 2.617 0.317 -0.810 C6 ODZ 7 ODZ C7 C7 C 0 1 Y N N -11.030 5.118 16.122 3.248 1.317 -0.094 C7 ODZ 8 ODZ C8 C8 C 0 1 Y N N -11.847 4.343 15.288 4.437 1.056 0.558 C8 ODZ 9 ODZ C9 C9 C 0 1 Y N N -12.125 3.029 15.640 4.998 -0.212 0.494 C9 ODZ 10 ODZ C10 C10 C 0 1 Y N N -11.587 2.473 16.825 4.363 -1.213 -0.226 C10 ODZ 11 ODZ O3 O2 O 0 1 N N N -4.112 6.062 17.057 -3.118 -1.935 0.076 O3 ODZ 12 ODZ C12 C11 C 0 1 N N N -5.138 5.909 17.724 -2.184 -1.211 0.324 C12 ODZ 13 ODZ C13 C12 C 0 1 N N N -5.002 4.180 19.416 -2.103 1.128 1.142 C13 ODZ 14 ODZ O O3 O 0 1 N N N -7.052 1.985 18.287 -5.179 -1.015 0.234 O ODZ 15 ODZ C C13 C 0 1 N N N -6.461 1.510 16.119 -5.216 1.222 0.831 C ODZ 16 ODZ N N1 N 0 1 N N N -7.150 4.696 18.502 -1.102 0.509 -1.001 N ODZ 17 ODZ O2 O4 O 0 1 N N N -7.912 5.319 16.464 0.381 -0.072 0.543 O2 ODZ 18 ODZ C11 C14 C 0 1 Y N N -10.741 3.213 17.674 3.174 -0.946 -0.876 C11 ODZ 19 ODZ H1 H1 H 0 1 N N N -13.041 1.410 15.192 6.059 -0.782 2.043 H1 ODZ 20 ODZ H2 H2 H 0 1 N N N -4.437 3.231 17.031 -3.623 -0.109 -1.693 H2 ODZ 21 ODZ H3 H3 H 0 1 N N N -5.713 4.012 16.038 -3.566 1.574 -1.115 H3 ODZ 22 ODZ H4 H4 H 0 1 N N N -9.781 6.328 18.225 1.233 -0.032 -2.397 H4 ODZ 23 ODZ H5 H5 H 0 1 N N N -9.637 4.847 19.232 1.290 1.651 -1.819 H5 ODZ 24 ODZ H6 H6 H 0 1 N N N -10.795 6.139 15.858 2.810 2.303 -0.043 H6 ODZ 25 ODZ H7 H7 H 0 1 N N N -12.256 4.763 14.381 4.930 1.837 1.118 H7 ODZ 26 ODZ H8 H8 H 0 1 N N N -11.832 1.454 17.085 4.798 -2.200 -0.278 H8 ODZ 27 ODZ H9 H9 H 0 1 N N N -5.655 6.799 18.052 -1.323 -1.601 0.847 H9 ODZ 28 ODZ H10 H10 H 0 1 N N N -5.206 4.936 20.189 -2.935 0.925 1.817 H10 ODZ 29 ODZ H11 H11 H 0 1 N N N -5.354 3.197 19.763 -1.162 0.921 1.653 H11 ODZ 30 ODZ H12 H12 H 0 1 N N N -3.920 4.135 19.223 -2.129 2.175 0.839 H12 ODZ 31 ODZ H13 H13 H 0 1 N N N -6.907 2.639 18.961 -5.915 -1.097 0.856 H13 ODZ 32 ODZ H14 H14 H 0 1 N N N -7.064 0.616 16.171 -4.827 2.226 0.741 H14 ODZ 33 ODZ H15 H15 H 0 1 N N N -5.928 1.750 15.211 -6.038 1.020 1.502 H15 ODZ 34 ODZ H16 H16 H 0 1 N N N -7.386 4.524 19.458 -1.274 0.825 -1.902 H16 ODZ 35 ODZ H17 H17 H 0 1 N N N -10.292 2.773 18.552 2.677 -1.727 -1.433 H17 ODZ 36 # # 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 ODZ O1 C9 SING N N 1 ODZ C8 C9 DOUB Y N 2 ODZ C8 C7 SING Y N 3 ODZ C9 C10 SING Y N 4 ODZ C C1 DOUB N N 5 ODZ C7 C6 DOUB Y N 6 ODZ O2 C4 DOUB N N 7 ODZ C10 C11 DOUB Y N 8 ODZ C2 C1 SING N N 9 ODZ C2 C3 SING N N 10 ODZ O3 C12 DOUB N N 11 ODZ C1 O SING N N 12 ODZ C6 C11 SING Y N 13 ODZ C6 C5 SING N N 14 ODZ C4 C5 SING N N 15 ODZ C4 N SING N N 16 ODZ C12 C3 SING N N 17 ODZ C3 N SING N N 18 ODZ C3 C13 SING N N 19 ODZ O1 H1 SING N N 20 ODZ C2 H2 SING N N 21 ODZ C2 H3 SING N N 22 ODZ C5 H4 SING N N 23 ODZ C5 H5 SING N N 24 ODZ C7 H6 SING N N 25 ODZ C8 H7 SING N N 26 ODZ C10 H8 SING N N 27 ODZ C12 H9 SING N N 28 ODZ C13 H10 SING N N 29 ODZ C13 H11 SING N N 30 ODZ C13 H12 SING N N 31 ODZ O H13 SING N N 32 ODZ C H14 SING N N 33 ODZ C H15 SING N N 34 ODZ N H16 SING N N 35 ODZ C11 H17 SING N N 36 # # 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 ODZ InChI InChI 1.03 "InChI=1S/C14H17NO4/c1-10(17)8-14(2,9-16)15-13(19)7-11-3-5-12(18)6-4-11/h3-6,9,17-18H,1,7-8H2,2H3,(H,15,19)/t14-/m0/s1" ODZ InChIKey InChI 1.03 RSUSHGHDXWZFTH-AWEZNQCLSA-N ODZ SMILES_CANONICAL CACTVS 3.385 "C[C@@](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O" ODZ SMILES CACTVS 3.385 "C[C](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O" ODZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](CC(=C)O)(C=O)NC(=O)Cc1ccc(cc1)O" ODZ SMILES "OpenEye OEToolkits" 2.0.7 "CC(CC(=C)O)(C=O)NC(=O)Cc1ccc(cc1)O" # _pdbx_chem_comp_identifier.comp_id ODZ _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 "2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-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 ODZ "Create component" 2020-02-28 PDBE ODZ "Initial release" 2020-06-24 RCSB ##