data_4BT
# 
_chem_comp.id                                    4BT 
_chem_comp.name                                  2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-23 
_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                        282.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4BT 
_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        1D1X 
_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 
4BT CA     CA     C 0 1 N N N 1.791  9.226  68.755 0.167  0.000  -3.683 CA     4BT 1  
4BT CB     CB     C 0 1 N N N 1.201  7.896  69.235 1.248  0.001  -2.601 CB     4BT 2  
4BT C4     C4     C 0 1 Y N N -0.630 5.601  65.951 -0.593 0.000  1.252  C4     4BT 3  
4BT C5     C5     C 0 1 Y N N -1.384 5.952  67.111 -0.295 -1.196 0.629  C5     4BT 4  
4BT C6     C6     C 0 1 Y N N -0.791 6.689  68.147 0.301  -1.196 -0.618 C6     4BT 5  
4BT C1     C1     C 0 1 Y N N 0.574  7.094  68.050 0.598  0.000  -1.241 C1     4BT 6  
4BT C2     C2     C 0 1 Y N N 1.334  6.750  66.885 0.298  1.197  -0.618 C2     4BT 7  
4BT C3     C3     C 0 1 Y N N 0.728  6.011  65.852 -0.301 1.197  0.627  C3     4BT 8  
4BT CD     CD     C 0 1 N N N -1.251 4.789  64.785 -1.243 -0.000 2.612  CD     4BT 9  
4BT CC     CC     C 0 1 N N N -1.198 3.429  64.930 -0.162 -0.000 3.694  CC     4BT 10 
4BT "N1'"  "N1'"  N 0 1 N N N 1.736  0.703  65.953 0.357  -0.000 7.721  "N1'"  4BT 11 
4BT "C'"   "C'"   C 0 1 N N N 0.569  1.313  65.893 0.490  -0.000 6.352  "C'"   4BT 12 
4BT "S'"   "S'"   S 0 1 N N N 0.437  2.680  64.815 -0.942 -0.000 5.327  "S'"   4BT 13 
4BT "N2'"  "N2'"  N 0 1 N N N -0.480 0.954  66.642 1.678  0.000  5.812  "N2'"  4BT 14 
4BT N1     N1     N 0 1 N N N -0.421 11.678 66.328 -0.351 -0.000 -7.710 N1     4BT 15 
4BT C      C      C 0 1 N N N -0.019 10.573 66.912 -0.484 -0.000 -6.341 C      4BT 16 
4BT S      S      S 0 1 N N N 0.669  10.599 68.517 0.948  0.000  -5.316 S      4BT 17 
4BT N2     N2     N 0 1 N N N -0.130 9.435  66.264 -1.672 -0.001 -5.801 N2     4BT 18 
4BT HCA1   1HCA   H 0 0 N N N 2.608  9.535  69.447 -0.451 -0.890 -3.577 HCA1   4BT 19 
4BT HCA2   2HCA   H 0 0 N N N 2.365  9.054  67.814 -0.453 0.889  -3.577 HCA2   4BT 20 
4BT HCB1   1HCB   H 0 0 N N N 1.955  7.288  69.786 1.868  0.891  -2.707 HCB1   4BT 21 
4BT HCB2   2HCB   H 0 0 N N N 0.467  8.047  70.060 1.869  -0.888 -2.706 HCB2   4BT 22 
4BT H51    1H5    H 0 1 N N N -2.440 5.649  67.208 -0.527 -2.132 1.116  H51    4BT 23 
4BT H61    1H6    H 0 1 N N N -1.394 6.948  69.032 0.535  -2.131 -1.105 H61    4BT 24 
4BT H21    1H2    H 0 1 N N N 2.389  7.055  66.783 0.530  2.133  -1.105 H21    4BT 25 
4BT H31    1H3    H 0 1 N N N 1.321  5.751  64.959 -0.535 2.132  1.113  H31    4BT 26 
4BT HCD1   1HCD   H 0 0 N N N -2.302 5.115  64.607 -1.863 -0.890 2.718  HCD1   4BT 27 
4BT HCD2   2HCD   H 0 0 N N N -0.786 5.090  63.817 -1.864 0.889  2.718  HCD2   4BT 28 
4BT HCC1   1HCC   H 0 0 N N N -1.681 3.132  65.889 0.457  0.890  3.588  HCC1   4BT 29 
4BT HCC2   2HCC   H 0 0 N N N -1.887 2.944  64.199 0.458  -0.889 3.588  HCC2   4BT 30 
4BT "H1'1" "1H1'" H 0 0 N N N 1.813  -0.095 66.582 1.147  0.000  8.285  "H1'1" 4BT 31 
4BT "H1'2" "2H1'" H 0 0 N N N 2.462  1.382  66.177 -0.525 0.003  8.123  "H1'2" 4BT 32 
4BT "HN2'" "HN2'" H 0 0 N N N -1.116 1.509  66.071 1.771  0.000  4.846  "HN2'" 4BT 33 
4BT HN11   1HN1   H 0 0 N N N -0.822 11.662 65.390 -1.140 -0.001 -8.274 HN11   4BT 34 
4BT HN12   2HN1   H 0 0 N N N 0.358  12.336 66.327 0.532  0.000  -8.111 HN12   4BT 35 
4BT HN21   1HN2   H 0 0 N N N -0.938 9.068  66.766 -2.461 -0.002 -6.366 HN21   4BT 36 
# 
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 
4BT CA    CB     SING N N 1  
4BT CA    S      SING N N 2  
4BT CA    HCA1   SING N N 3  
4BT CA    HCA2   SING N N 4  
4BT CB    C1     SING N N 5  
4BT CB    HCB1   SING N N 6  
4BT CB    HCB2   SING N N 7  
4BT C4    C5     DOUB Y N 8  
4BT C4    C3     SING Y N 9  
4BT C4    CD     SING N N 10 
4BT C5    C6     SING Y N 11 
4BT C5    H51    SING N N 12 
4BT C6    C1     DOUB Y N 13 
4BT C6    H61    SING N N 14 
4BT C1    C2     SING Y N 15 
4BT C2    C3     DOUB Y N 16 
4BT C2    H21    SING N N 17 
4BT C3    H31    SING N N 18 
4BT CD    CC     SING N N 19 
4BT CD    HCD1   SING N N 20 
4BT CD    HCD2   SING N N 21 
4BT CC    "S'"   SING N N 22 
4BT CC    HCC1   SING N N 23 
4BT CC    HCC2   SING N N 24 
4BT "N1'" "C'"   SING N N 25 
4BT "N1'" "H1'1" SING N N 26 
4BT "N1'" "H1'2" SING N N 27 
4BT "C'"  "S'"   SING N N 28 
4BT "C'"  "N2'"  DOUB N Z 29 
4BT "N2'" "HN2'" SING N N 30 
4BT N1    C      SING N N 31 
4BT N1    HN11   SING N N 32 
4BT N1    HN12   SING N N 33 
4BT C     S      SING N N 34 
4BT C     N2     DOUB N N 35 
4BT N2    HN21   SING N N 36 
# 
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 
4BT SMILES           ACDLabs              10.04 S(C(=[N@H])N)CCc1ccc(cc1)CCSC(=[N@H])N                                                                                               
4BT InChI            InChI                1.02b InChI=1/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)/f/h13,15H,14,16H2/b13-11-,15-12? 
4BT InChIKey         InChI                1.02b FZWGDUUJDZCYJR-BNOPSEJMDS                                                                                                            
4BT SMILES_CANONICAL CACTVS               3.341 NC(=N)SCCc1ccc(CCSC(N)=N)cc1                                                                                                         
4BT SMILES           CACTVS               3.341 NC(=N)SCCc1ccc(CCSC(N)=N)cc1                                                                                                         
4BT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\SCCc1ccc(cc1)CCSC(=N)N                                                                                                   
4BT SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)SCCc1ccc(cc1)CCSC(=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 
4BT "SYSTEMATIC NAME" ACDLabs              10.04 "benzene-1,4-diyldiethane-2,1-diyl bis(imidothiocarbamate)"            
4BT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethylsulfanylmethanimidamide 
# 
