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 
# 
