data_C1A
# 
_chem_comp.id                                    C1A 
_chem_comp.name                                  1,4-BIS-{[N-(1-IMINO-1GUANIDINO-METHYL)]SULFANYLMETHYL}-3,6-DIMETHYL-BENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 N8 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]SULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-31 
_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                        366.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C1A 
_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        2ANQ 
_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 
C1A C1   C1   C 0 1 Y N N 32.748 43.296 7.493  0.662  1.613  1.213  C1   C1A 1  
C1A C2   C2   C 0 1 Y N N 33.332 44.276 8.527  -0.720 1.614  1.178  C2   C1A 2  
C1A C3   C3   C 0 1 N N N 34.664 44.722 8.295  -1.506 1.618  2.464  C3   C1A 3  
C1A C4   C4   C 0 1 Y N N 35.246 45.598 9.195  1.383  1.610  0.034  C4   C1A 4  
C1A C5   C5   C 0 1 N N N 36.655 46.081 8.970  2.889  1.609  0.071  C5   C1A 5  
C1A S1   S1   S 0 1 N N N 37.367 45.570 10.449 3.491  -0.098 0.090  S1   C1A 6  
C1A C6   C6   C 0 1 N N N 38.920 46.002 10.284 5.229  0.191  0.133  C6   C1A 7  
C1A N1   N1   N 0 1 N N N 39.214 46.910 9.431  5.687  1.411  0.142  N1   C1A 8  
C1A N2   N2   N 0 1 N N N 39.898 45.418 11.136 6.105  -0.875 0.158  N2   C1A 9  
C1A C7   C7   C 0 1 N N N 41.271 45.670 10.799 5.628  -2.163 0.032  C7   C1A 10 
C1A N3   N3   N 0 1 N N N 42.169 44.723 10.919 4.366  -2.369 -0.218 N3   C1A 11 
C1A N4   N4   N 0 1 N N N 41.692 46.886 10.239 6.484  -3.230 0.170  N4   C1A 12 
C1A C8   C8   C 0 1 Y N N 34.533 46.027 10.297 0.722  1.607  -1.181 C8   C1A 13 
C1A C9   C9   C 0 1 N N N 35.168 46.982 11.276 1.508  1.603  -2.466 C9   C1A 14 
C1A C10  C10  C 0 1 Y N N 33.241 45.584 10.504 -0.660 1.608  -1.215 C10  C1A 15 
C1A C11  C11  C 0 1 Y N N 32.639 44.673 9.694  -1.381 1.607  -0.036 C11  C1A 16 
C1A C12  C12  C 0 1 N N N 31.253 44.154 9.978  -2.888 1.607  -0.074 C12  C1A 17 
C1A S2   S2   S 0 1 N N N 31.560 42.527 10.680 -3.491 -0.099 -0.090 S2   C1A 18 
C1A C13  C13  C 0 1 N N N 30.248 41.995 11.451 -5.229 0.191  -0.134 C13  C1A 19 
C1A N5   N5   N 0 1 N N N 29.189 42.907 11.749 -5.685 1.412  -0.144 N5   C1A 20 
C1A N6   N6   N 0 1 N N N 29.982 40.618 11.886 -6.106 -0.874 -0.156 N6   C1A 21 
C1A C14  C14  C 0 1 N N N 30.757 39.599 11.958 -5.630 -2.162 -0.029 C14  C1A 22 
C1A N7   N7   N 0 1 N N N 31.983 39.912 11.800 -4.369 -2.369 0.221  N7   C1A 23 
C1A N8   N8   N 0 1 N N N 30.451 38.460 12.133 -6.487 -3.228 -0.166 N8   C1A 24 
C1A H1   H1   H 0 1 N N N 32.179 42.614 6.879  1.178  1.615  2.162  H1   C1A 25 
C1A H31  1H3  H 0 1 N N N 35.373 43.984 8.698  -1.695 2.646  2.772  H31  C1A 26 
C1A H32  2H3  H 0 1 N N N 34.819 45.690 8.794  -2.456 1.105  2.311  H32  C1A 27 
C1A H33  3H3  H 0 1 N N N 34.830 44.837 7.214  -0.937 1.105  3.239  H33  C1A 28 
C1A H51  1H5  H 0 1 N N N 36.750 47.156 8.755  3.275  2.121  -0.810 H51  C1A 29 
C1A H52  2H5  H 0 1 N N N 37.128 45.628 8.087  3.230  2.125  0.969  H52  C1A 30 
C1A HN1  HN1  H 0 1 N N N 40.204 47.046 9.464  6.638  1.572  0.239  HN1  C1A 31 
C1A HN2  HN2  H 0 1 N N N 39.643 44.862 11.927 7.057  -0.718 0.263  HN2  C1A 32 
C1A HN3  HN3  H 0 1 N N N 43.064 45.073 10.643 4.031  -3.274 -0.306 HN3  C1A 33 
C1A HN41 1HN4 H 0 0 N N N 42.627 47.096 9.953  7.424  -3.076 0.356  HN41 C1A 34 
C1A HN42 2HN4 H 0 0 N N N 40.914 47.511 10.169 6.149  -4.135 0.082  HN42 C1A 35 
C1A H91  1H9  H 0 1 N N N 34.507 47.849 11.423 1.697  0.575  -2.774 H91  C1A 36 
C1A H92  2H9  H 0 1 N N N 36.137 47.321 10.881 0.938  2.116  -3.242 H92  C1A 37 
C1A H93  3H9  H 0 1 N N N 35.323 46.472 12.238 2.457  2.117  -2.313 H93  C1A 38 
C1A H10  H10  H 0 1 N N N 32.687 45.977 11.343 -1.177 1.605  -2.164 H10  C1A 39 
C1A H121 1H12 H 0 0 N N N 30.615 44.121 9.082  -3.273 2.120  0.807  H121 C1A 40 
C1A H122 2H12 H 0 0 N N N 30.713 44.804 10.682 -3.228 2.122  -0.972 H122 C1A 41 
C1A HN5  HN5  H 0 1 N N N 28.488 42.372 12.221 -6.637 1.573  -0.241 HN5  C1A 42 
C1A HN6  HN6  H 0 1 N N N 29.040 40.446 12.174 -7.057 -0.716 -0.262 HN6  C1A 43 
C1A HN7  HN7  H 0 1 N N N 32.568 39.103 11.860 -4.034 -3.275 0.310  HN7  C1A 44 
C1A HN81 1HN8 H 0 0 N N N 31.098 37.699 12.174 -7.427 -3.074 -0.352 HN81 C1A 45 
C1A HN82 2HN8 H 0 0 N N N 29.460 38.368 12.234 -6.153 -4.134 -0.076 HN82 C1A 46 
# 
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 
C1A C1  C2   DOUB Y N 1  
C1A C1  C4   SING Y N 2  
C1A C1  H1   SING N N 3  
C1A C2  C3   SING N N 4  
C1A C2  C11  SING Y N 5  
C1A C3  H31  SING N N 6  
C1A C3  H32  SING N N 7  
C1A C3  H33  SING N N 8  
C1A C4  C5   SING N N 9  
C1A C4  C8   DOUB Y N 10 
C1A C5  S1   SING N N 11 
C1A C5  H51  SING N N 12 
C1A C5  H52  SING N N 13 
C1A S1  C6   SING N N 14 
C1A C6  N1   DOUB N N 15 
C1A C6  N2   SING N N 16 
C1A N1  HN1  SING N N 17 
C1A N2  C7   SING N N 18 
C1A N2  HN2  SING N N 19 
C1A C7  N3   DOUB N N 20 
C1A C7  N4   SING N N 21 
C1A N3  HN3  SING N N 22 
C1A N4  HN41 SING N N 23 
C1A N4  HN42 SING N N 24 
C1A C8  C9   SING N N 25 
C1A C8  C10  SING Y N 26 
C1A C9  H91  SING N N 27 
C1A C9  H92  SING N N 28 
C1A C9  H93  SING N N 29 
C1A C10 C11  DOUB Y N 30 
C1A C10 H10  SING N N 31 
C1A C11 C12  SING N N 32 
C1A C12 S2   SING N N 33 
C1A C12 H121 SING N N 34 
C1A C12 H122 SING N N 35 
C1A S2  C13  SING N N 36 
C1A C13 N5   DOUB N N 37 
C1A C13 N6   SING N N 38 
C1A N5  HN5  SING N N 39 
C1A N6  C14  SING N N 40 
C1A N6  HN6  SING N N 41 
C1A C14 N7   DOUB N N 42 
C1A C14 N8   SING N N 43 
C1A N7  HN7  SING N N 44 
C1A N8  HN81 SING N N 45 
C1A N8  HN82 SING N N 46 
# 
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 
C1A SMILES           ACDLabs              10.04 S(C(=[N@H])NC(=[N@H])N)Cc1cc(c(cc1C)CSC(=[N@H])NC(=[N@H])N)C                                                                                                                                 
C1A InChI            InChI                1.02b InChI=1/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)/f/h15,17,19-22H,16,18H2/b15-11+,17-12+,19-13+,20-14+ 
C1A InChIKey         InChI                1.02b UQMGTQSCMRRWFV-FTWPPMBADI                                                                                                                                                                    
C1A SMILES_CANONICAL CACTVS               3.341 Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N                                                                                                                                                   
C1A SMILES           CACTVS               3.341 Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N                                                                                                                                                   
C1A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/N/C(=N\[H])/SCc1cc(c(cc1C)CS/C(=N/[H])/N/C(=N/[H])/N)C                                                                                                                           
C1A SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NC(=N[H])SCc1cc(c(cc1C)CSC(=N[H])NC(=N[H])N)C                                                                                                                                       
# 
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 
C1A "SYSTEMATIC NAME" ACDLabs              10.04 "(2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis[N-carbamimidoyl(imidothiocarbamate)]"                                  
C1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-carbamimidoyl-1-[[4-[(N-carbamimidoylcarbamimidoyl)sulfanylmethyl]-2,5-dimethyl-phenyl]methylsulfanyl]methanimidamide 
# 
