data_4NM
# 
_chem_comp.id                                    4NM 
_chem_comp.name                                  "4-NITROPHENYL METHANETHIOL" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C7 H8 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-02-08 
_chem_comp.pdbx_modified_date                    2008-11-28 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        170.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4NM 
_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        2VO4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4NM CAA  CAA  C 0 1 N N N 33.491 -45.487 -10.728 33.491 -45.487 -10.728 CAA  4NM 1  
4NM SAH  SAH  S 0 1 N N N 34.988 -46.494 -10.652 34.988 -46.494 -10.652 SAH  4NM 2  
4NM CAD  CAD  C 0 1 Y N N 31.465 -46.409 -9.627  31.465 -46.409 -9.627  CAD  4NM 3  
4NM CAF  CAF  C 0 1 Y N N 30.703 -46.727 -8.507  30.703 -46.727 -8.507  CAF  4NM 4  
4NM CAJ  CAJ  C 0 1 Y N N 31.148 -46.418 -7.215  31.148 -46.418 -7.215  CAJ  4NM 5  
4NM NAK  NAK  N 1 1 N N N 30.292 -46.728 -6.140  30.292 -46.728 -6.140  NAK  4NM 6  
4NM OAC  OAC  O 0 1 N N N 30.441 -46.241 -5.038  30.441 -46.241 -5.038  OAC  4NM 7  
4NM OAB  OAB  O 0 1 N N N 29.318 -47.434 -6.326  29.318 -47.434 -6.326  OAB  4NM 8  
4NM CAG  CAG  C 0 1 Y N N 32.392 -45.791 -7.043  32.392 -45.791 -7.043  CAG  4NM 9  
4NM C1   C1   C 0 1 Y N N 32.697 -45.795 -9.470  32.697 -45.795 -9.470  C1   4NM 10 
4NM CAE  CAE  C 0 1 Y N N 33.161 -45.496 -8.173  33.161 -45.496 -8.173  CAE  4NM 11 
4NM HAA1 1HAA H 0 0 N N N 33.748 -44.418 -10.768 33.748 -44.418 -10.768 HAA1 4NM 12 
4NM HAA2 2HAA H 0 0 N N N 32.906 -45.716 -11.631 32.906 -45.716 -11.631 HAA2 4NM 13 
4NM HAH  HAH  H 0 1 N N N 35.410 -46.736 -11.858 35.410 -46.736 -11.858 HAH  4NM 14 
4NM HAD  HAD  H 0 1 N N N 31.097 -46.640 -10.616 31.097 -46.640 -10.616 HAD  4NM 15 
4NM HAF  HAF  H 0 1 N N N 29.751 -47.221 -8.636  29.751 -47.221 -8.636  HAF  4NM 16 
4NM HAG  HAG  H 0 1 N N N 32.749 -45.541 -6.055  32.749 -45.541 -6.055  HAG  4NM 17 
4NM HAE  HAE  H 0 1 N N N 34.128 -45.031 -8.050  34.128 -45.031 -8.050  HAE  4NM 18 
4NM HOA  HOA  H 0 1 N N N 30.480 -46.933 -4.388  30.480 -46.933 -4.388  HOA  4NM 19 
# 
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 
4NM CAA SAH  SING N N 1  
4NM CAA C1   SING N N 2  
4NM CAD CAF  DOUB N N 3  
4NM CAD C1   SING N N 4  
4NM CAF CAJ  SING N N 5  
4NM CAJ NAK  SING Y N 6  
4NM CAJ CAG  DOUB Y N 7  
4NM NAK OAC  SING N N 8  
4NM NAK OAB  DOUB Y N 9  
4NM CAG CAE  SING N N 10 
4NM CAE C1   DOUB N N 11 
4NM CAA HAA1 SING Y N 12 
4NM CAA HAA2 SING N N 13 
4NM SAH HAH  SING N N 14 
4NM CAD HAD  SING N N 15 
4NM CAF HAF  SING Y N 16 
4NM CAG HAG  SING N N 17 
4NM CAE HAE  SING Y N 18 
4NM OAC HOA  SING N N 19 
# 
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 
4NM SMILES           ACDLabs              10.04 O=[N+](O)c1ccc(cc1)CS                                                                       
4NM InChI            InChI                1.02b InChI=1/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4H,5H2,(H-,9,10,11)/p+1/fC7H8NO2S/h9,11H/q+1 
4NM InChIKey         InChI                1.02b OTHKGVFNUSHUQO-CTGCMLEKCT                                                                   
4NM SMILES_CANONICAL CACTVS               3.341 O[N+](=O)c1ccc(CS)cc1                                                                       
4NM SMILES           CACTVS               3.341 O[N+](=O)c1ccc(CS)cc1                                                                       
4NM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CS)[N+](=O)O                                                                       
4NM SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CS)[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 
4NM "SYSTEMATIC NAME" ACDLabs              10.04 hydroxy(oxo)[4-(sulfanylmethyl)phenyl]ammonium 
4NM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hydroxy-oxo-[4-(sulfanylmethyl)phenyl]azanium  
# 
