data_8MN # _chem_comp.id 8MN _chem_comp.name "2-(4-chlorophenyl)sulfanylethanehydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Cl 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 2017-02-11 _chem_comp.pdbx_modified_date 2018-02-23 _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 216.688 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MN _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 5N50 _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 8MN C4 C1 C 0 1 Y N N -90.933 83.320 -3.978 -1.631 1.562 -0.001 C4 8MN 1 8MN C5 C2 C 0 1 Y N N -90.569 83.059 -5.290 -0.612 0.617 0.003 C5 8MN 2 8MN C6 C3 C 0 1 N N N -88.091 82.891 -4.082 1.981 -0.436 0.009 C6 8MN 3 8MN N1 N1 N 0 1 N N N -85.765 80.505 -2.381 5.682 -0.931 0.015 N1 8MN 4 8MN C7 C4 C 0 1 N N N -86.916 81.951 -3.936 3.462 -0.159 0.010 C7 8MN 5 8MN CL CL1 CL 0 0 N N N -94.853 83.961 -4.273 -4.918 -0.705 -0.006 CL 8MN 6 8MN C2 C5 C 0 1 Y N N -93.193 83.605 -4.666 -3.258 -0.196 -0.005 C2 8MN 7 8MN C1 C6 C 0 1 Y N N -92.853 83.337 -5.971 -2.246 -1.140 0.004 C1 8MN 8 8MN C3 C7 C 0 1 Y N N -92.252 83.594 -3.660 -2.950 1.153 -0.002 C3 8MN 9 8MN C C8 C 0 1 Y N N -91.535 83.060 -6.283 -0.925 -0.737 0.005 C 8MN 10 8MN S S1 S 0 1 N N N -88.876 82.761 -5.696 1.072 1.134 0.004 S 8MN 11 8MN O O1 O 0 1 N N N -86.163 81.697 -4.878 3.865 0.985 0.008 O 8MN 12 8MN N N2 N 0 1 N N N -86.777 81.428 -2.719 4.339 -1.183 0.014 N 8MN 13 8MN H1 H1 H 0 1 N N N -90.184 83.309 -3.200 -1.391 2.615 0.002 H1 8MN 14 8MN H2 H2 H 0 1 N N N -87.737 83.923 -3.943 1.719 -1.010 -0.880 H2 8MN 15 8MN H3 H3 H 0 1 N N N -88.834 82.651 -3.307 1.717 -1.006 0.900 H3 8MN 16 8MN H4 H4 H 0 1 N N N -85.854 80.250 -1.418 6.210 -1.791 0.017 H4 8MN 17 8MN H5 H5 H 0 1 N N N -85.855 79.689 -2.952 5.942 -0.350 -0.768 H5 8MN 18 8MN H6 H6 H 0 1 N N N -93.607 83.343 -6.744 -2.490 -2.192 0.010 H6 8MN 19 8MN H7 H7 H 0 1 N N N -92.539 83.796 -2.639 -3.742 1.888 -0.000 H7 8MN 20 8MN H8 H8 H 0 1 N N N -91.258 82.844 -7.304 -0.136 -1.474 0.012 H8 8MN 21 8MN H9 H9 H 0 1 N N N -87.424 81.704 -2.008 4.017 -2.097 0.015 H9 8MN 22 # 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 8MN C C1 DOUB Y N 1 8MN C C5 SING Y N 2 8MN C1 C2 SING Y N 3 8MN S C5 SING N N 4 8MN S C6 SING N N 5 8MN C5 C4 DOUB Y N 6 8MN O C7 DOUB N N 7 8MN C2 CL SING N N 8 8MN C2 C3 DOUB Y N 9 8MN C6 C7 SING N N 10 8MN C4 C3 SING Y N 11 8MN C7 N SING N N 12 8MN N N1 SING N N 13 8MN C4 H1 SING N N 14 8MN C6 H2 SING N N 15 8MN C6 H3 SING N N 16 8MN N1 H4 SING N N 17 8MN N1 H5 SING N N 18 8MN C1 H6 SING N N 19 8MN C3 H7 SING N N 20 8MN C H8 SING N N 21 8MN N H9 SING N N 22 # 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 8MN InChI InChI 1.03 "InChI=1S/C8H9ClN2OS/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)" 8MN InChIKey InChI 1.03 SXJWSRUPDZKESM-UHFFFAOYSA-N 8MN SMILES_CANONICAL CACTVS 3.385 "NNC(=O)CSc1ccc(Cl)cc1" 8MN SMILES CACTVS 3.385 "NNC(=O)CSc1ccc(Cl)cc1" 8MN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1SCC(=O)NN)Cl" 8MN SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1SCC(=O)NN)Cl" # 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 8MN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-chlorophenyl)sulfanylethanehydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8MN "Create component" 2017-02-11 RCSB 8MN "Initial release" 2018-02-28 RCSB #