data_4JM
# 
_chem_comp.id                                    4JM 
_chem_comp.name                                  "4-(methylsulfanyl)aniline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-23 
_chem_comp.pdbx_modified_date                    2015-08-07 
_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                        139.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4JM 
_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        4YRL 
_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 
4JM C1 C1 C 0 1 Y N N 63.511 8.202 19.717 -0.566 0.287  -0.000 C1 4JM 1  
4JM C2 C2 C 0 1 Y N N 64.231 8.718 20.789 0.301  1.372  0.001  C2 4JM 2  
4JM C3 C3 C 0 1 Y N N 65.586 8.972 20.664 1.666  1.165  0.001  C3 4JM 3  
4JM C4 C4 C 0 1 Y N N 66.256 8.721 19.460 2.173  -0.128 -0.001 C4 4JM 4  
4JM C5 C5 C 0 1 Y N N 65.518 8.207 18.386 1.306  -1.213 -0.001 C5 4JM 5  
4JM C6 C6 C 0 1 Y N N 64.164 7.945 18.515 -0.059 -1.007 0.005  C6 4JM 6  
4JM N  N1 N 0 1 N N N 67.614 8.961 19.339 3.557  -0.338 -0.001 N  4JM 7  
4JM S  S1 S 0 1 N N N 61.786 7.987 20.010 -2.308 0.550  -0.000 S  4JM 8  
4JM C  C7 C 0 1 N N N 61.147 7.291 18.482 -2.976 -1.136 -0.002 C  4JM 9  
4JM H1 H1 H 0 1 N N N 63.730 8.922 21.724 -0.092 2.378  0.001  H1 4JM 10 
4JM H2 H2 H 0 1 N N N 66.134 9.369 21.506 2.341  2.009  0.001  H2 4JM 11 
4JM H3 H3 H 0 1 N N N 66.011 8.012 17.445 1.700  -2.219 0.003  H3 4JM 12 
4JM H4 H4 H 0 1 N N N 63.613 7.540 17.679 -0.733 -1.851 0.005  H4 4JM 13 
4JM H5 H5 H 0 1 N N N 67.967 9.324 20.201 4.162  0.420  -0.001 H5 4JM 14 
4JM H6 H6 H 0 1 N N N 68.085 8.107 19.120 3.911  -1.241 -0.002 H6 4JM 15 
4JM H7 H7 H 0 1 N N N 60.064 7.123 18.579 -2.632 -1.663 -0.892 H7 4JM 16 
4JM H8 H8 H 0 1 N N N 61.337 7.989 17.654 -2.632 -1.664 0.888  H8 4JM 17 
4JM H9 H9 H 0 1 N N N 61.649 6.334 18.277 -4.065 -1.096 -0.002 H9 4JM 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 
4JM C5 C6 DOUB Y N 1  
4JM C5 C4 SING Y N 2  
4JM C  S  SING N N 3  
4JM C6 C1 SING Y N 4  
4JM N  C4 SING N N 5  
4JM C4 C3 DOUB Y N 6  
4JM C1 S  SING N N 7  
4JM C1 C2 DOUB Y N 8  
4JM C3 C2 SING Y N 9  
4JM C2 H1 SING N N 10 
4JM C3 H2 SING N N 11 
4JM C5 H3 SING N N 12 
4JM C6 H4 SING N N 13 
4JM N  H5 SING N N 14 
4JM N  H6 SING N N 15 
4JM C  H7 SING N N 16 
4JM C  H8 SING N N 17 
4JM C  H9 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 
4JM SMILES           ACDLabs              12.01 "c1(SC)ccc(cc1)N"                                    
4JM InChI            InChI                1.03  "InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3" 
4JM InChIKey         InChI                1.03  YKFROQCFVXOUPW-UHFFFAOYSA-N                          
4JM SMILES_CANONICAL CACTVS               3.385 "CSc1ccc(N)cc1"                                      
4JM SMILES           CACTVS               3.385 "CSc1ccc(N)cc1"                                      
4JM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CSc1ccc(cc1)N"                                      
4JM SMILES           "OpenEye OEToolkits" 1.9.2 "CSc1ccc(cc1)N"                                      
# 
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 
4JM "SYSTEMATIC NAME" ACDLabs              12.01 "4-(methylsulfanyl)aniline" 
4JM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-methylsulfanylaniline     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4JM "Create component" 2015-03-23 RCSB 
4JM "Initial release"  2015-08-12 RCSB 
#