data_8SJ # _chem_comp.id 8SJ _chem_comp.name "(4-nitrophenyl)methyl carbamimidothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 211.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SJ _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 5PO4 _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 8SJ N1 N1 N 1 1 N N N -16.221 -6.334 2.179 4.075 -0.001 -0.221 N1 8SJ 1 8SJ N3 N2 N 0 1 N N N -22.145 -8.754 2.594 -4.363 0.004 1.178 N3 8SJ 2 8SJ C4 C1 C 0 1 Y N N -18.546 -6.611 1.398 1.941 -1.196 0.186 C4 8SJ 3 8SJ C5 C2 C 0 1 Y N N -17.294 -7.147 1.595 2.620 0.000 0.053 C5 8SJ 4 8SJ C6 C3 C 0 1 Y N N -17.042 -8.450 1.242 1.941 1.198 0.177 C6 8SJ 5 8SJ C7 C4 C 0 1 Y N N -18.041 -9.230 0.690 0.583 1.199 0.434 C7 8SJ 6 8SJ C8 C5 C 0 1 N N N -21.831 -9.980 2.576 -4.141 -0.000 -0.108 C8 8SJ 7 8SJ C1 C6 C 0 1 N N N -20.384 -9.558 -0.113 -1.577 0.003 0.848 C1 8SJ 8 8SJ C2 C7 C 0 1 Y N N -19.310 -8.696 0.488 -0.096 0.002 0.567 C2 8SJ 9 8SJ C3 C8 C 0 1 Y N N -19.559 -7.375 0.849 0.582 -1.196 0.438 C3 8SJ 10 8SJ O1 O1 O -1 1 N N N -15.102 -6.807 2.315 4.673 -1.056 -0.330 O1 8SJ 11 8SJ O2 O2 O 0 1 N N N -16.438 -5.183 2.529 4.672 1.054 -0.344 O2 8SJ 12 8SJ S1 S1 S 0 1 N N N -21.025 -10.660 1.187 -2.487 -0.003 -0.716 S1 8SJ 13 8SJ N2 N3 N 0 1 N N N -22.120 -10.778 3.642 -5.198 -0.004 -0.988 N2 8SJ 14 8SJ H1 H1 H 0 1 N N N -22.600 -8.496 3.447 -5.273 0.006 1.513 H1 8SJ 15 8SJ H2 H2 H 0 1 N N N -18.739 -5.585 1.675 2.472 -2.132 0.090 H2 8SJ 16 8SJ H3 H3 H 0 1 N N N -16.058 -8.868 1.396 2.472 2.133 0.073 H3 8SJ 17 8SJ H4 H4 H 0 1 N N N -17.836 -10.254 0.415 0.052 2.135 0.531 H4 8SJ 18 8SJ H5 H5 H 0 1 N N N -21.197 -8.925 -0.499 -1.838 -0.885 1.424 H5 8SJ 19 8SJ H6 H6 H 0 1 N N N -19.964 -10.157 -0.935 -1.838 0.895 1.417 H6 8SJ 20 8SJ H7 H7 H 0 1 N N N -20.540 -6.948 0.701 0.050 -2.130 0.537 H7 8SJ 21 8SJ H8 H8 H 0 1 N N N -22.582 -10.395 4.442 -6.108 -0.002 -0.653 H8 8SJ 22 8SJ H9 H9 H 0 1 N N N -21.870 -11.746 3.624 -5.033 -0.007 -1.944 H9 8SJ 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 8SJ C1 C2 SING N N 1 8SJ C1 S1 SING N N 2 8SJ C2 C7 DOUB Y N 3 8SJ C2 C3 SING Y N 4 8SJ C7 C6 SING Y N 5 8SJ C3 C4 DOUB Y N 6 8SJ S1 C8 SING N N 7 8SJ C6 C5 DOUB Y N 8 8SJ C4 C5 SING Y N 9 8SJ C5 N1 SING N N 10 8SJ N1 O1 SING N N 11 8SJ N1 O2 DOUB N N 12 8SJ C8 N3 DOUB N N 13 8SJ C8 N2 SING N N 14 8SJ N3 H1 SING N N 15 8SJ C4 H2 SING N N 16 8SJ C6 H3 SING N N 17 8SJ C7 H4 SING N N 18 8SJ C1 H5 SING N N 19 8SJ C1 H6 SING N N 20 8SJ C3 H7 SING N N 21 8SJ N2 H8 SING N N 22 8SJ N2 H9 SING N N 23 # 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 8SJ SMILES ACDLabs 12.01 "[N+]([O-])(=O)c1ccc(cc1)CSC(=[N@H])N" 8SJ InChI InChI 1.03 "InChI=1S/C8H9N3O2S/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H3,9,10)" 8SJ InChIKey InChI 1.03 YNTWTDHRYRBPOL-UHFFFAOYSA-N 8SJ SMILES_CANONICAL CACTVS 3.385 "NC(=N)SCc1ccc(cc1)[N+]([O-])=O" 8SJ SMILES CACTVS 3.385 "NC(=N)SCc1ccc(cc1)[N+]([O-])=O" 8SJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/SCc1ccc(cc1)[N+](=O)[O-]" 8SJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CSC(=N)N)[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 8SJ "SYSTEMATIC NAME" ACDLabs 12.01 "(4-nitrophenyl)methyl carbamimidothioate" 8SJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-nitrophenyl)methyl carbamimidothioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SJ "Create component" 2017-03-03 RCSB 8SJ "Initial release" 2017-03-15 RCSB #