data_7YC # _chem_comp.id 7YC _chem_comp.name "(E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2019-06-14 _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 319.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YC _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 5X3B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 7YC C10 C1 C 0 1 N N N 31.086 6.579 26.188 1.156 -0.626 -1.109 C10 7YC 1 7YC N12 N1 N 0 1 N N N 32.507 8.002 24.472 3.705 0.536 -0.276 N12 7YC 2 7YC C21 C2 C 0 1 N N N 33.891 6.952 22.145 5.813 -1.012 0.682 C21 7YC 3 7YC C22 C3 C 0 1 N N N 33.446 6.061 23.262 5.837 0.504 0.900 C22 7YC 4 7YC O15 O1 O 0 1 N N N 28.623 4.832 32.158 -5.865 0.604 0.094 O15 7YC 5 7YC N14 N2 N 1 1 N N N 29.364 5.889 31.146 -4.808 1.211 0.089 N14 7YC 6 7YC O16 O2 O -1 1 N N N 30.914 6.372 31.371 -4.806 2.428 0.045 O16 7YC 7 7YC C03 C4 C 0 1 Y N N 28.729 6.333 30.030 -3.529 0.469 0.136 C03 7YC 8 7YC C04 C5 C 0 1 Y N N 29.417 7.059 29.032 -2.336 1.157 0.130 C04 7YC 9 7YC C02 C6 C 0 1 Y N N 27.352 6.038 29.846 -3.534 -0.919 0.191 C02 7YC 10 7YC O17 O3 O 0 1 N N N 26.640 5.328 30.790 -4.714 -1.591 0.203 O17 7YC 11 7YC C01 C7 C 0 1 Y N N 26.685 6.473 28.686 -2.332 -1.625 0.236 C01 7YC 12 7YC O18 O4 O 0 1 N N N 25.356 6.178 28.551 -2.343 -2.984 0.289 O18 7YC 13 7YC C06 C8 C 0 1 Y N N 27.390 7.198 27.725 -1.131 -0.946 0.225 C06 7YC 14 7YC C05 C9 C 0 1 Y N N 28.760 7.477 27.871 -1.123 0.455 0.174 C05 7YC 15 7YC C07 C10 C 0 1 N N N 29.484 8.221 26.932 0.147 1.183 0.168 C07 7YC 16 7YC C08 C11 C 0 1 N N N 30.715 7.668 26.149 1.267 0.611 -0.396 C08 7YC 17 7YC N11 N3 N 0 1 N N N 31.372 5.659 26.240 1.069 -1.607 -1.675 N11 7YC 18 7YC C09 C12 C 0 1 N N N 31.474 8.528 25.191 2.575 1.271 -0.266 C09 7YC 19 7YC O13 O5 O 0 1 N N N 31.089 9.673 25.086 2.638 2.480 -0.149 O13 7YC 20 7YC C23 C13 C 0 1 N N N 33.068 6.654 24.542 5.026 1.180 -0.213 C23 7YC 21 7YC O20 O6 O 0 1 N N N 33.542 8.351 22.293 4.464 -1.470 0.702 O20 7YC 22 7YC C19 C14 C 0 1 N N N 33.273 8.858 23.587 3.649 -0.932 -0.344 C19 7YC 23 7YC H1 H1 H 0 1 N N N 34.986 6.881 22.069 6.267 -1.247 -0.281 H1 7YC 24 7YC H2 H2 H 0 1 N N N 32.572 5.501 22.897 5.400 0.740 1.870 H2 7YC 25 7YC H3 H3 H 0 1 N N N 30.462 7.294 29.168 -2.335 2.236 0.091 H3 7YC 26 7YC H4 H4 H 0 1 N N N 27.232 5.015 31.464 -5.044 -1.821 -0.677 H4 7YC 27 7YC H5 H5 H 0 1 N N N 25.035 6.529 27.728 -2.335 -3.412 -0.578 H5 7YC 28 7YC H6 H6 H 0 1 N N N 26.871 7.554 26.847 -0.199 -1.492 0.259 H6 7YC 29 7YC H7 H7 H 0 1 N N N 29.172 9.237 26.738 0.207 2.169 0.606 H7 7YC 30 7YC H8 H8 H 0 1 N N N 33.967 6.694 25.175 5.539 1.060 -1.167 H8 7YC 31 7YC H9 H9 H 0 1 N N N 32.716 9.799 23.468 2.619 -1.265 -0.213 H9 7YC 32 7YC H10 H10 H 0 1 N N N 33.434 6.584 21.214 6.373 -1.502 1.477 H10 7YC 33 7YC H11 H11 H 0 1 N N N 34.271 5.362 23.463 6.866 0.862 0.865 H11 7YC 34 7YC H12 H12 H 0 1 N N N 32.318 5.999 25.010 4.908 2.240 0.011 H12 7YC 35 7YC H13 H13 H 0 1 N N N 34.238 9.062 24.073 4.025 -1.268 -1.310 H13 7YC 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 7YC C10 C08 SING N N 1 7YC C10 N11 TRIP N N 2 7YC N12 C09 SING N N 3 7YC N12 C23 SING N N 4 7YC N12 C19 SING N N 5 7YC C21 C22 SING N N 6 7YC C21 O20 SING N N 7 7YC C22 C23 SING N N 8 7YC N14 C03 SING N N 9 7YC C03 C04 DOUB Y N 10 7YC C03 C02 SING Y N 11 7YC C04 C05 SING Y N 12 7YC C02 O17 SING N N 13 7YC C02 C01 DOUB Y N 14 7YC C01 O18 SING N N 15 7YC C01 C06 SING Y N 16 7YC C06 C05 DOUB Y N 17 7YC C05 C07 SING N N 18 7YC C07 C08 DOUB N E 19 7YC C08 C09 SING N N 20 7YC C09 O13 DOUB N N 21 7YC O20 C19 SING N N 22 7YC N14 O16 SING N N 23 7YC N14 O15 DOUB N N 24 7YC C21 H1 SING N N 25 7YC C22 H2 SING N N 26 7YC C04 H3 SING N N 27 7YC O17 H4 SING N N 28 7YC O18 H5 SING N N 29 7YC C06 H6 SING N N 30 7YC C07 H7 SING N N 31 7YC C23 H8 SING N N 32 7YC C19 H9 SING N N 33 7YC C21 H10 SING N N 34 7YC C22 H11 SING N N 35 7YC C23 H12 SING N N 36 7YC C19 H13 SING N N 37 # # 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 7YC InChI InChI 1.03 "InChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+" 7YC InChIKey InChI 1.03 YQUZHVFIMWTUKR-ONNFQVAWSA-N 7YC SMILES_CANONICAL CACTVS 3.385 "Oc1cc(\C=C(/C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O" 7YC SMILES CACTVS 3.385 "Oc1cc(C=C(C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O" 7YC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1[N+](=O)[O-])O)O)/C=C(\C#N)/C(=O)N2CCCOC2" 7YC SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c(c1[N+](=O)[O-])O)O)C=C(C#N)C(=O)N2CCCOC2" # _pdbx_chem_comp_identifier.comp_id 7YC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(~{E})-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7YC "Create component" 2017-02-09 PDBJ 7YC "Initial release" 2019-06-19 RCSB ##