data_LCT # _chem_comp.id LCT _chem_comp.name "N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-24 _chem_comp.pdbx_modified_date 2020-02-14 _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 264.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LCT _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 3WIK _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 LCT C1 C1 C 0 1 Y N N -11.289 3.646 -12.105 -3.092 1.138 -0.002 C1 LCT 1 LCT C2 C2 C 0 1 Y N N -11.885 3.335 -13.341 -3.789 -0.057 -0.001 C2 LCT 2 LCT C3 C3 C 0 1 Y N N -12.327 4.405 -14.164 -3.109 -1.262 0.001 C3 LCT 3 LCT C4 C4 C 0 1 Y N N -12.173 5.759 -13.808 -1.729 -1.278 0.001 C4 LCT 4 LCT C5 C5 C 0 1 Y N N -11.578 6.078 -12.583 -1.020 -0.076 -0.001 C5 LCT 5 LCT C6 C6 C 0 1 Y N N -11.138 5.009 -11.739 -1.713 1.136 -0.002 C6 LCT 6 LCT O34 O34 O 0 1 N N N -10.526 9.671 -7.998 4.925 -1.387 -0.000 O34 LCT 7 LCT C32 C32 C 0 1 N N N -10.201 10.605 -8.700 5.191 -0.203 -0.001 C32 LCT 8 LCT C36 C36 C 0 1 N N N -9.612 11.863 -8.107 6.630 0.245 -0.002 C36 LCT 9 LCT N30 N30 N 0 1 N N N -10.347 10.611 -10.033 4.201 0.711 -0.002 N30 LCT 10 LCT C22 C22 C 0 1 Y N N -10.822 9.648 -10.910 2.874 0.298 -0.001 C22 LCT 11 LCT N23 N23 N 0 1 Y N N -11.398 9.858 -12.110 2.467 -0.937 0.001 N23 LCT 12 LCT N24 N24 N 0 1 Y N N -11.766 8.630 -12.881 1.221 -1.144 0.001 N24 LCT 13 LCT S21 S21 S 0 1 Y N N -10.749 7.999 -10.833 1.509 1.331 0.005 S21 LCT 14 LCT C19 C19 C 0 1 Y N N -11.449 7.454 -12.270 0.458 -0.086 -0.001 C19 LCT 15 LCT N13 N13 N 1 1 N N N -12.119 1.999 -13.795 -5.269 -0.047 -0.001 N13 LCT 16 LCT O15 O15 O -1 1 N N N -13.002 1.814 -14.654 -5.871 1.012 -0.002 O15 LCT 17 LCT O17 O17 O 0 1 N N N -11.521 1.015 -13.317 -5.885 -1.098 0.001 O17 LCT 18 LCT H1 H1 H 0 1 N N N -10.952 2.860 -11.445 -3.630 2.075 -0.007 H1 LCT 19 LCT H2 H2 H 0 1 N N N -12.802 4.170 -15.105 -3.658 -2.191 0.003 H2 LCT 20 LCT H3 H3 H 0 1 N N N -12.510 6.541 -14.472 -1.199 -2.219 0.002 H3 LCT 21 LCT H4 H4 H 0 1 N N N -10.676 5.247 -10.792 -1.170 2.070 -0.004 H4 LCT 22 LCT H5 H5 H 0 1 N N N -9.548 11.759 -7.014 6.977 0.352 -1.030 H5 LCT 23 LCT H6 H6 H 0 1 N N N -8.605 12.026 -8.519 6.713 1.203 0.511 H6 LCT 24 LCT H7 H7 H 0 1 N N N -10.253 12.721 -8.357 7.242 -0.496 0.512 H7 LCT 25 LCT H8 H8 H 0 1 N N N -10.062 11.463 -10.473 4.414 1.657 -0.003 H8 LCT 26 # # 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 LCT C1 C2 DOUB Y N 1 LCT C1 C6 SING Y N 2 LCT C2 C3 SING Y N 3 LCT C2 N13 SING N N 4 LCT C3 C4 DOUB Y N 5 LCT C4 C5 SING Y N 6 LCT C5 C6 DOUB Y N 7 LCT C5 C19 SING N N 8 LCT O34 C32 DOUB N N 9 LCT C32 C36 SING N N 10 LCT C32 N30 SING N N 11 LCT N30 C22 SING N N 12 LCT C22 N23 DOUB Y N 13 LCT C22 S21 SING Y N 14 LCT N23 N24 SING Y N 15 LCT N24 C19 DOUB Y N 16 LCT S21 C19 SING Y N 17 LCT N13 O15 SING N N 18 LCT N13 O17 DOUB N N 19 LCT C1 H1 SING N N 20 LCT C3 H2 SING N N 21 LCT C4 H3 SING N N 22 LCT C6 H4 SING N N 23 LCT C36 H5 SING N N 24 LCT C36 H6 SING N N 25 LCT C36 H7 SING N N 26 LCT N30 H8 SING N N 27 # # 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 LCT SMILES ACDLabs 12.01 "O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C" LCT InChI InChI 1.03 "InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)" LCT InChIKey InChI 1.03 KTJUGKNFZGGFIC-UHFFFAOYSA-N LCT SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O" LCT SMILES CACTVS 3.385 "CC(=O)Nc1sc(nn1)c2ccc(cc2)[N+]([O-])=O" LCT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-]" LCT SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1nnc(s1)c2ccc(cc2)[N+](=O)[O-]" # # 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 LCT "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide" LCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-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 LCT "Create component" 2013-07-24 PDBJ LCT "Other modification" 2013-10-03 PDBJ LCT "Initial release" 2014-11-05 RCSB LCT "Other modification" 2020-02-14 RCSB ##