data_AM4
# 
_chem_comp.id                                    AM4 
_chem_comp.name                                  4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-15 
_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                        198.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AM4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1TX8 
_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 
AM4 C2   C2   C 0 1 Y N N -1.404 12.420 50.143 0.077  -1.185 -0.048 C2   AM4 1  
AM4 C3   C3   C 0 1 Y N N -1.837 13.335 51.142 -1.303 -1.178 -0.016 C3   AM4 2  
AM4 C4   C4   C 0 1 Y N N -1.804 14.745 50.908 -1.990 0.036  -0.002 C4   AM4 3  
AM4 C11  C11  C 0 1 N N N -2.288 15.720 52.006 -3.471 0.051  0.027  C11  AM4 4  
AM4 N13  N13  N 0 1 N N N -1.451 16.913 52.186 -4.110 1.185  0.040  N13  AM4 5  
AM4 N12  N12  N 0 1 N N N -2.416 15.034 53.275 -4.172 -1.136 0.040  N12  AM4 6  
AM4 C5   C5   C 0 1 Y N N -1.325 15.220 49.646 -1.278 1.234  -0.015 C5   AM4 7  
AM4 C6   C6   C 0 1 Y N N -0.891 14.305 48.642 0.101  1.214  -0.042 C6   AM4 8  
AM4 C1   C1   C 0 1 Y N N -0.930 12.902 48.888 0.778  0.007  -0.055 C1   AM4 9  
AM4 S7   S7   S 0 1 N N N -0.397 11.739 47.652 2.540  -0.010 -0.090 S7   AM4 10 
AM4 C10  C10  C 0 1 N N N -1.793 10.670 47.202 2.987  -0.015 1.668  C10  AM4 11 
AM4 O9   O9   O 0 1 N N N 0.035  12.440 46.461 2.855  1.230  -0.707 O9   AM4 12 
AM4 O8   O8   O 0 1 N N N 0.703  10.946 48.165 2.830  -1.257 -0.707 O8   AM4 13 
AM4 H2   H2   H 0 1 N N N -1.435 11.335 50.341 0.611  -2.124 -0.059 H2   AM4 14 
AM4 H3   H3   H 0 1 N N N -2.202 12.947 52.107 -1.849 -2.109 -0.005 H3   AM4 15 
AM4 H13  H13  H 0 1 N N N -0.442 16.823 52.061 -5.080 1.195  0.059  H13  AM4 16 
AM4 H121 1H12 H 0 0 N N N -2.735 15.677 53.999 -3.695 -1.981 0.031  H121 AM4 17 
AM4 H122 2H12 H 0 0 N N N -1.550 14.563 53.540 -5.141 -1.126 0.059  H122 AM4 18 
AM4 H5   H5   H 0 1 N N N -1.289 16.303 49.444 -1.805 2.177  -0.004 H5   AM4 19 
AM4 H6   H6   H 0 1 N N N -0.524 14.683 47.673 0.654  2.142  -0.052 H6   AM4 20 
AM4 H101 1H10 H 0 0 N N N -1.458 9.941  46.427 2.588  0.879  2.147  H101 AM4 21 
AM4 H102 2H10 H 0 0 N N N -2.246 10.168 48.088 2.569  -0.901 2.147  H102 AM4 22 
AM4 H103 3H10 H 0 0 N N N -2.686 11.253 46.878 4.072  -0.026 1.767  H103 AM4 23 
# 
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 
AM4 C2  C3   DOUB Y N 1  
AM4 C2  C1   SING Y N 2  
AM4 C2  H2   SING N N 3  
AM4 C3  C4   SING Y N 4  
AM4 C3  H3   SING N N 5  
AM4 C4  C11  SING N N 6  
AM4 C4  C5   DOUB Y N 7  
AM4 C11 N13  DOUB N N 8  
AM4 C11 N12  SING N N 9  
AM4 N13 H13  SING N N 10 
AM4 N12 H121 SING N N 11 
AM4 N12 H122 SING N N 12 
AM4 C5  C6   SING Y N 13 
AM4 C5  H5   SING N N 14 
AM4 C6  C1   DOUB Y N 15 
AM4 C6  H6   SING N N 16 
AM4 C1  S7   SING N N 17 
AM4 S7  C10  SING N N 18 
AM4 S7  O9   DOUB N N 19 
AM4 S7  O8   DOUB N N 20 
AM4 C10 H101 SING N N 21 
AM4 C10 H102 SING N N 22 
AM4 C10 H103 SING N N 23 
# 
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 
AM4 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(C(=[N@H])N)cc1)C                                                     
AM4 InChI            InChI                1.02b InChI=1/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)/f/h9H,10H2 
AM4 InChIKey         InChI                1.02b ANPBNAUKOUYEGJ-IIWPBHAHCS                                                          
AM4 SMILES_CANONICAL CACTVS               3.341 C[S](=O)(=O)c1ccc(cc1)C(N)=N                                                       
AM4 SMILES           CACTVS               3.341 C[S](=O)(=O)c1ccc(cc1)C(N)=N                                                       
AM4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1ccc(cc1)C(=N)N                                                         
AM4 SMILES           "OpenEye OEToolkits" 1.5.0 CS(=O)(=O)c1ccc(cc1)C(=N)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 
AM4 "SYSTEMATIC NAME" ACDLabs              10.04 4-(methylsulfonyl)benzenecarboximidamide 
AM4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methylsulfonylbenzenecarboximidamide   
# 
