data_BTZ
# 
_chem_comp.id                                    BTZ 
_chem_comp.name                                  "N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N6 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        324.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BTZ 
_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        2R2U 
_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 
BTZ C44  C44  C 0 1 Y N N 49.804 74.000 17.381 5.394  -1.070 -0.002 C44  BTZ 1  
BTZ C49  C49  C 0 1 N N N 53.527 70.124 17.264 0.243  2.174  -0.003 C49  BTZ 2  
BTZ O49  O49  O 0 1 N N N 53.160 70.141 18.488 -0.084 3.346  -0.003 O49  BTZ 3  
BTZ NP   NP   N 0 1 N N N 54.490 69.184 16.732 -0.701 1.212  -0.002 NP   BTZ 4  
BTZ C50  C50  C 0 1 N N N 55.193 68.087 17.545 -2.120 1.577  -0.002 C50  BTZ 5  
BTZ C51  C51  C 0 1 N N N 56.205 67.086 16.914 -2.974 0.308  -0.001 C51  BTZ 6  
BTZ C52  C52  C 0 1 N N N 56.717 66.113 17.998 -4.455 0.689  -0.001 C52  BTZ 7  
BTZ C53  C53  C 0 1 N N N 57.728 65.076 17.473 -5.309 -0.580 0.000  C53  BTZ 8  
BTZ C54  C54  C 0 1 N N N 59.123 64.092 15.382 -7.690 -1.197 0.001  C54  BTZ 9  
BTZ NR   NR   N 0 1 N N N 58.175 65.015 16.010 -6.727 -0.215 0.001  NR   BTZ 10 
BTZ NS   NS   N 0 1 N N N 59.496 64.079 14.040 -7.321 -2.521 0.002  NS   BTZ 11 
BTZ NT   NT   N 0 1 N N N 59.708 63.126 16.247 -8.952 -0.872 0.002  NT   BTZ 12 
BTZ C48  C48  C 0 1 Y N N 53.038 71.038 16.090 1.669  1.807  -0.004 C48  BTZ 13 
BTZ C47  C47  C 0 1 Y N N 53.126 71.379 14.715 2.655  2.731  0.001  C47  BTZ 14 
BTZ S46  S46  S 0 1 Y N N 52.135 72.611 14.189 4.168  1.935  0.006  S46  BTZ 15 
BTZ C46  C46  C 0 1 Y N N 51.482 72.804 15.740 3.366  0.369  0.002  C46  BTZ 16 
BTZ NO   NO   N 0 1 Y N N 52.057 71.889 16.717 2.079  0.545  -0.003 NO   BTZ 17 
BTZ S43  S43  S 0 1 Y N N 48.619 75.094 17.763 5.773  -2.790 -0.001 S43  BTZ 18 
BTZ C43  C43  C 0 1 Y N N 48.696 75.554 16.140 4.107  -3.171 -0.000 C43  BTZ 19 
BTZ NN   NN   N 0 1 Y N N 49.642 74.880 15.228 3.397  -2.097 -0.001 NN   BTZ 20 
BTZ C45  C45  C 0 1 Y N N 50.367 73.857 16.064 4.049  -0.941 0.003  C45  BTZ 21 
BTZ H44  H44  H 0 1 N N N 50.175 73.357 18.166 6.110  -0.261 -0.003 H44  BTZ 22 
BTZ HNP  HNP  H 0 1 N N N 54.715 69.254 15.760 -0.441 0.278  -0.002 HNP  BTZ 23 
BTZ H501 1H50 H 0 0 N N N 55.761 68.621 18.321 -2.343 2.166  0.888  H501 BTZ 24 
BTZ H502 2H50 H 0 0 N N N 54.355 67.428 17.816 -2.344 2.165  -0.892 H502 BTZ 25 
BTZ H511 1H51 H 0 0 N N N 55.706 66.515 16.117 -2.750 -0.281 -0.891 H511 BTZ 26 
BTZ H512 2H51 H 0 0 N N N 57.055 67.643 16.493 -2.749 -0.280 0.889  H512 BTZ 27 
BTZ H521 1H52 H 0 0 N N N 57.212 66.705 18.782 -4.679 1.278  0.889  H521 BTZ 28 
BTZ H522 2H52 H 0 0 N N N 55.845 65.555 18.370 -4.679 1.277  -0.891 H522 BTZ 29 
BTZ H531 1H53 H 0 0 N N N 57.269 64.097 17.675 -5.085 -1.169 -0.890 H531 BTZ 30 
BTZ H532 2H53 H 0 0 N N N 58.654 65.380 17.983 -5.085 -1.168 0.890  H532 BTZ 31 
BTZ HNR  HNR  H 0 1 N N N 57.765 65.696 15.403 -6.988 0.719  0.000  HNR  BTZ 32 
BTZ HNS1 1HNS H 0 0 N N N 59.012 64.807 13.555 -6.382 -2.763 0.001  HNS1 BTZ 33 
BTZ HNS2 2HNS H 0 0 N N N 60.146 63.441 13.627 -8.000 -3.214 0.002  HNS2 BTZ 34 
BTZ HNT  HNT  H 0 1 N N N 60.336 62.550 15.724 -9.632 -1.564 0.002  HNT  BTZ 35 
BTZ H47  H47  H 0 1 N N N 53.800 70.867 14.045 2.510  3.801  0.001  H47  BTZ 36 
BTZ H43  H43  H 0 1 N N N 48.054 76.340 15.770 3.705  -4.173 0.001  H43  BTZ 37 
# 
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 
BTZ NS  C54  SING Y N 1  
BTZ S46 C47  SING N N 2  
BTZ S46 C46  SING N N 3  
BTZ C47 C48  DOUB N N 4  
BTZ NN  C45  SING N N 5  
BTZ NN  C43  DOUB N N 6  
BTZ C54 NR   SING N N 7  
BTZ C54 NT   DOUB N N 8  
BTZ C46 C45  SING N N 9  
BTZ C46 NO   DOUB N N 10 
BTZ NR  C53  SING N N 11 
BTZ C45 C44  DOUB N N 12 
BTZ C48 NO   SING N N 13 
BTZ C48 C49  SING N N 14 
BTZ C43 S43  SING N N 15 
BTZ NP  C49  SING N N 16 
BTZ NP  C50  SING N N 17 
BTZ C51 C50  SING N N 18 
BTZ C51 C52  SING N N 19 
BTZ C49 O49  DOUB N N 20 
BTZ C44 S43  SING N N 21 
BTZ C53 C52  SING N N 22 
BTZ C44 H44  SING N N 23 
BTZ NP  HNP  SING N N 24 
BTZ C50 H501 SING N N 25 
BTZ C50 H502 SING Y N 26 
BTZ C51 H511 SING N N 27 
BTZ C51 H512 SING Y N 28 
BTZ C52 H521 SING N N 29 
BTZ C52 H522 SING Y N 30 
BTZ C53 H531 SING Y N 31 
BTZ C53 H532 SING N N 32 
BTZ NR  HNR  SING Y N 33 
BTZ NS  HNS1 SING Y N 34 
BTZ NS  HNS2 SING N N 35 
BTZ NT  HNT  SING Y N 36 
BTZ C47 H47  SING Y N 37 
BTZ C43 H43  SING Y N 38 
# 
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 
BTZ SMILES           ACDLabs              10.04 O=C(c1nc(sc1)c2ncsc2)NCCCCNC(=[N@H])N                                                                                                       
BTZ InChI            InChI                1.02b InChI=1/C12H16N6OS2/c13-12(14)16-4-2-1-3-15-10(19)8-6-21-11(18-8)9-5-20-7-17-9/h5-7H,1-4H2,(H,15,19)(H4,13,14,16)/f/h13,15-16H,14H2/b13-12+ 
BTZ InChIKey         InChI                1.02b VSIFMASDYAMOAN-UAWBLBEDDU                                                                                                                   
BTZ SMILES_CANONICAL CACTVS               3.341 NC(=N)NCCCCNC(=O)c1csc(n1)c2cscn2                                                                                                           
BTZ SMILES           CACTVS               3.341 NC(=N)NCCCCNC(=O)c1csc(n1)c2cscn2                                                                                                           
BTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/NCCCCNC(=O)c1csc(n1)c2cscn2                                                                                                     
BTZ SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCCNC(=O)c1csc(n1)c2cscn2                                                                                                        
# 
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 
BTZ "SYSTEMATIC NAME" ACDLabs              10.04 "N-(4-carbamimidamidobutyl)-2,4'-bi-1,3-thiazole-4-carboxamide"            
BTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-carbamimidamidobutyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide 
# 
