data_259
# 
_chem_comp.id                                    259 
_chem_comp.name                                  1-(methylsulfanyl)-4-nitrobenzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        169.201 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     259 
_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        2RAZ 
_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 
259 CAA  CAA  C 0  1 N N N -24.559 23.335 -0.357 3.684  1.224  -0.002 CAA  259 1  
259 SAH  SAH  S 0  1 N N N -25.007 23.193 -2.075 3.093  -0.491 -0.001 SAH  259 2  
259 CAI  CAI  C 0  1 Y N N -23.982 24.327 -2.910 1.341  -0.306 -0.000 CAI  259 3  
259 CAD  CAD  C 0  1 Y N N -24.362 24.775 -4.166 0.521  -1.429 0.000  CAD  259 4  
259 CAF  CAF  C 0  1 Y N N -23.571 25.700 -4.830 -0.851 -1.280 0.001  CAF  259 5  
259 CAJ  CAJ  C 0  1 Y N N -22.405 26.173 -4.244 -1.411 -0.015 -0.000 CAJ  259 6  
259 NAK  NAK  N 1  1 N N N -21.686 27.074 -4.905 -2.883 0.140  -0.001 NAK  259 7  
259 OAC  OAC  O -1 1 N N N -20.620 27.723 -4.275 -3.600 -0.845 0.000  OAC  259 8  
259 OAB  OAB  O 0  1 N N N -22.030 27.414 -6.219 -3.378 1.253  -0.001 OAB  259 9  
259 CAG  CAG  C 0  1 Y N N -22.019 25.732 -2.979 -0.599 1.104  -0.001 CAG  259 10 
259 CAE  CAE  C 0  1 Y N N -22.807 24.799 -2.311 0.774  0.963  0.005  CAE  259 11 
259 HAA1 HAA1 H 0  0 N N N -23.463 23.364 -0.264 3.317  1.734  -0.892 HAA1 259 12 
259 HAA2 HAA2 H 0  0 N N N -24.987 24.260 0.058  3.317  1.735  0.888  HAA2 259 13 
259 HAA3 HAA3 H 0  0 N N N -24.950 22.469 0.197  4.774  1.232  -0.002 HAA3 259 14 
259 HAD  HAD  H 0  1 N N N -25.268 24.406 -4.624 0.958  -2.417 0.000  HAD  259 15 
259 HAF  HAF  H 0  1 N N N -23.863 26.054 -5.808 -1.488 -2.152 0.001  HAF  259 16 
259 HAG  HAG  H 0  1 N N N -21.117 26.111 -2.522 -1.040 2.090  -0.001 HAG  259 17 
259 HAE  HAE  H 0  1 N N N -22.514 24.441 -1.335 1.408  1.838  0.009  HAE  259 18 
# 
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 
259 CAA SAH  SING N N 1  
259 SAH CAI  SING N N 2  
259 CAI CAD  DOUB N N 3  
259 CAI CAE  SING N N 4  
259 CAD CAF  SING N N 5  
259 CAF CAJ  DOUB Y N 6  
259 CAJ NAK  SING Y N 7  
259 CAJ CAG  SING Y N 8  
259 NAK OAC  SING N N 9  
259 NAK OAB  DOUB Y N 10 
259 CAG CAE  DOUB N N 11 
259 CAA HAA1 SING N N 12 
259 CAA HAA2 SING Y N 13 
259 CAA HAA3 SING N N 14 
259 CAD HAD  SING N N 15 
259 CAF HAF  SING Y N 16 
259 CAG HAG  SING N N 17 
259 CAE HAE  SING N N 18 
# 
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 
259 SMILES           ACDLabs              10.04 "methyl 4-nitrophenyl sulfide"                        
259 InChI            InChI                1.02b InChI=1/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3 
259 InChIKey         InChI                1.02b NEZGPRYOJVPJKL-UHFFFAOYAM                             
259 SMILES_CANONICAL CACTVS               3.341 CSc1ccc(cc1)[N+]([O-])=O                              
259 SMILES           CACTVS               3.341 CSc1ccc(cc1)[N+]([O-])=O                              
259 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CSc1ccc(cc1)[N+](=O)[O-]                              
259 SMILES           "OpenEye OEToolkits" 1.5.0 CSc1ccc(cc1)[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 
259 "SYSTEMATIC NAME" ACDLabs              10.04 1-(methylsulfanyl)-4-nitrobenzene 
259 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methylsulfanyl-4-nitro-benzene  
# 
