data_K1B # _chem_comp.id K1B _chem_comp.name "(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H6 Br N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-15 _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 396.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1B _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 6RFF _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 K1B C10 C1 C 0 1 N N N -22.350 16.658 -14.213 1.407 1.574 0.500 C10 K1B 1 K1B C12 C2 C 0 1 N N N -23.029 17.867 -12.047 -0.269 -0.195 -0.118 C12 K1B 2 K1B O22 O1 O -1 1 N N N -21.736 13.364 -16.424 6.775 -2.479 0.757 O22 K1B 3 K1B C02 C3 C 0 1 Y N N -22.302 11.432 -13.259 6.131 0.853 -0.399 C02 K1B 4 K1B C03 C4 C 0 1 Y N N -22.267 12.455 -14.203 5.876 -0.454 0.003 C03 K1B 5 K1B C04 C5 C 0 1 Y N N -22.470 13.752 -13.801 4.595 -0.926 0.031 C04 K1B 6 K1B C05 C6 C 0 1 Y N N -22.704 14.043 -12.475 3.534 -0.089 -0.349 C05 K1B 7 K1B C06 C7 C 0 1 Y N N -22.740 13.029 -11.536 3.798 1.227 -0.754 C06 K1B 8 K1B C07 C8 C 0 1 Y N N -22.532 11.720 -11.926 5.084 1.688 -0.776 C07 K1B 9 K1B C08 C9 C 0 1 N N N -22.920 15.476 -12.010 2.158 -0.589 -0.323 C08 K1B 10 K1B C09 C10 C 0 1 N N N -22.773 16.562 -12.745 1.124 0.256 0.016 C09 K1B 11 K1B C15 C11 C 0 1 Y N N -22.877 20.374 -12.228 -2.597 0.209 0.076 C15 K1B 12 K1B C18 C12 C 0 1 Y N N -23.324 22.301 -10.833 -5.028 -0.225 -0.030 C18 K1B 13 K1B N11 N1 N 0 1 N N N -22.028 16.742 -15.297 1.630 2.620 0.883 N11 K1B 14 K1B N14 N2 N 0 1 N N N -22.708 19.060 -12.789 -1.280 0.634 0.208 N14 K1B 15 K1B N16 N3 N 0 1 Y N N -22.547 21.523 -12.886 -2.989 -0.959 -0.343 N16 K1B 16 K1B N17 N4 N 0 1 Y N N -22.824 22.701 -12.036 -4.230 -1.176 -0.396 N17 K1B 17 K1B N21 N5 N 1 1 N N N -22.019 12.245 -15.617 6.996 -1.335 0.404 N21 K1B 18 K1B O01 O2 O 0 1 N N N -22.107 10.101 -13.626 7.405 1.318 -0.419 O01 K1B 19 K1B O13 O3 O 0 1 N N N -23.451 17.853 -10.945 -0.509 -1.315 -0.528 O13 K1B 20 K1B O23 O4 O 0 1 N N N -22.040 11.167 -16.080 8.140 -0.915 0.380 O23 K1B 21 K1B S20 S1 S 0 1 Y N N -23.452 20.680 -10.729 -4.039 1.154 0.454 S20 K1B 22 K1B BR BR1 BR 0 0 N N N -23.833 23.479 -9.398 -6.917 -0.300 -0.016 BR K1B 23 K1B H1 H1 H 0 1 N N N -22.446 14.549 -14.529 4.398 -1.941 0.343 H1 K1B 24 K1B H2 H2 H 0 1 N N N -22.931 13.260 -10.498 2.985 1.876 -1.047 H2 K1B 25 K1B H3 H3 H 0 1 N N N -22.549 10.926 -11.194 5.288 2.701 -1.088 H3 K1B 26 K1B H4 H4 H 0 1 N N N -23.222 15.617 -10.983 1.954 -1.621 -0.569 H4 K1B 27 K1B H5 H5 H 0 1 N N N -22.357 18.972 -13.721 -1.089 1.526 0.536 H5 K1B 28 K1B H6 H6 H 0 1 N N N -22.023 10.042 -14.570 7.689 1.723 0.412 H6 K1B 29 # # 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 K1B O22 N21 SING N N 1 K1B O23 N21 DOUB N N 2 K1B N21 C03 SING N N 3 K1B N11 C10 TRIP N N 4 K1B C10 C09 SING N N 5 K1B C03 C04 DOUB Y N 6 K1B C03 C02 SING Y N 7 K1B C04 C05 SING Y N 8 K1B O01 C02 SING N N 9 K1B C02 C07 DOUB Y N 10 K1B N16 C15 DOUB Y N 11 K1B N16 N17 SING Y N 12 K1B N14 C15 SING N N 13 K1B N14 C12 SING N N 14 K1B C09 C12 SING N N 15 K1B C09 C08 DOUB N E 16 K1B C05 C08 SING N N 17 K1B C05 C06 DOUB Y N 18 K1B C15 S20 SING Y N 19 K1B C12 O13 DOUB N N 20 K1B N17 C18 DOUB Y N 21 K1B C07 C06 SING Y N 22 K1B C18 S20 SING Y N 23 K1B C18 BR SING N N 24 K1B C04 H1 SING N N 25 K1B C06 H2 SING N N 26 K1B C07 H3 SING N N 27 K1B C08 H4 SING N N 28 K1B N14 H5 SING N N 29 K1B O01 H6 SING N N 30 # # 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 K1B InChI InChI 1.03 "InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+" K1B InChIKey InChI 1.03 PPZONJBKAANLPU-XVNBXDOJSA-N K1B SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(\C=C(/C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O" K1B SMILES CACTVS 3.385 "Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O" K1B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C(\C#N)/C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O" K1B SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=C(C#N)C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O" # _pdbx_chem_comp_identifier.comp_id K1B _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})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-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 K1B "Create component" 2019-04-15 EBI K1B "Initial release" 2020-04-08 RCSB ##