data_SZ7 # _chem_comp.id SZ7 _chem_comp.name "~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-13 _chem_comp.pdbx_modified_date 2020-05-29 _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 194.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SZ7 _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 5R0K _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 SZ7 C4 C1 C 0 1 N N N 25.019 16.470 -17.644 0.849 1.087 0.099 C4 SZ7 1 SZ7 C5 C2 C 0 1 N N N 25.043 16.516 -14.158 -2.521 -0.064 0.194 C5 SZ7 2 SZ7 C6 C3 C 0 1 N N N 24.235 15.288 -14.013 -3.924 0.481 0.270 C6 SZ7 3 SZ7 N1 N1 N 0 1 N N N 25.323 16.826 -15.438 -1.470 0.780 0.181 N1 SZ7 4 SZ7 C7 C4 C 0 1 N N N 24.764 14.211 -13.130 -5.074 -0.528 0.281 C7 SZ7 5 SZ7 C8 C5 C 0 1 N N N 24.808 14.049 -14.578 -4.812 0.320 -0.966 C8 SZ7 6 SZ7 O O1 O 0 1 N N N 25.384 17.187 -13.194 -2.337 -1.262 0.145 O SZ7 7 SZ7 N N2 N 0 1 N N N 24.903 16.004 -16.460 -0.165 0.273 0.111 N SZ7 8 SZ7 C2 C6 C 0 1 Y N N 24.342 15.844 -18.754 2.214 0.557 0.019 C2 SZ7 9 SZ7 C1 C7 C 0 1 Y N N 23.974 16.432 -19.923 3.351 1.308 -0.001 C1 SZ7 10 SZ7 S S1 S 0 1 Y N N 23.995 14.163 -18.780 2.640 -1.148 -0.057 S SZ7 11 SZ7 C3 C8 C 0 1 Y N N 23.405 14.257 -20.320 4.352 -0.751 -0.121 C3 SZ7 12 SZ7 C C9 C 0 1 Y N N 23.439 15.506 -20.837 4.515 0.576 -0.079 C SZ7 13 SZ7 H1 H1 H 0 1 N N N 25.631 17.343 -17.816 0.685 2.154 0.143 H1 SZ7 14 SZ7 H2 H2 H 0 1 N N N 23.142 15.400 -14.059 -4.044 1.388 0.862 H2 SZ7 15 SZ7 H3 H3 H 0 1 N N N 25.838 17.657 -15.648 -1.616 1.738 0.221 H3 SZ7 16 SZ7 H4 H4 H 0 1 N N N 24.071 13.603 -12.530 -4.816 -1.586 0.234 H4 SZ7 17 SZ7 H5 H5 H 0 1 N N N 25.695 14.370 -12.566 -5.951 -0.284 0.880 H5 SZ7 18 SZ7 H6 H6 H 0 1 N N N 24.150 13.315 -15.067 -5.517 1.121 -1.187 H6 SZ7 19 SZ7 H7 H7 H 0 1 N N N 25.774 14.083 -15.103 -4.381 -0.181 -1.833 H7 SZ7 20 SZ7 H8 H8 H 0 1 N N N 24.080 17.487 -20.126 3.341 2.387 0.041 H8 SZ7 21 SZ7 H9 H9 H 0 1 N N N 23.028 13.402 -20.862 5.153 -1.472 -0.182 H9 SZ7 22 SZ7 H10 H10 H 0 1 N N N 23.098 15.761 -21.829 5.490 1.040 -0.107 H10 SZ7 23 # # 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 SZ7 C C3 DOUB Y N 1 SZ7 C C1 SING Y N 2 SZ7 C3 S SING Y N 3 SZ7 C1 C2 DOUB Y N 4 SZ7 S C2 SING Y N 5 SZ7 C2 C4 SING N N 6 SZ7 C4 N DOUB N E 7 SZ7 N N1 SING N N 8 SZ7 N1 C5 SING N N 9 SZ7 C8 C6 SING N N 10 SZ7 C8 C7 SING N N 11 SZ7 C5 C6 SING N N 12 SZ7 C5 O DOUB N N 13 SZ7 C6 C7 SING N N 14 SZ7 C4 H1 SING N N 15 SZ7 C6 H2 SING N N 16 SZ7 N1 H3 SING N N 17 SZ7 C7 H4 SING N N 18 SZ7 C7 H5 SING N N 19 SZ7 C8 H6 SING N N 20 SZ7 C8 H7 SING N N 21 SZ7 C1 H8 SING N N 22 SZ7 C3 H9 SING N N 23 SZ7 C H10 SING N N 24 # # 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 SZ7 InChI InChI 1.03 "InChI=1S/C9H10N2OS/c12-9(7-3-4-7)11-10-6-8-2-1-5-13-8/h1-2,5-7H,3-4H2,(H,11,12)/b10-6+" SZ7 InChIKey InChI 1.03 WQCIBERJKZYXCC-UXBLZVDNSA-N SZ7 SMILES_CANONICAL CACTVS 3.385 "O=C(N/N=C/c1sccc1)C2CC2" SZ7 SMILES CACTVS 3.385 "O=C(NN=Cc1sccc1)C2CC2" SZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)/C=N/NC(=O)C2CC2" SZ7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1)C=NNC(=O)C2CC2" # _pdbx_chem_comp_identifier.comp_id SZ7 _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 "~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SZ7 "Create component" 2020-03-13 RCSB SZ7 "Initial release" 2020-06-03 RCSB ##