data_TKL
# 
_chem_comp.id                                    TKL 
_chem_comp.name                                  "(S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-1,2,3-TRIAZOL-1-YL)-4-METHYLPENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H25 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        290.813 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TKL 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
TKL O    O    O  0 1 N N N 23.611 -2.011  -19.100 3.761  -2.631 0.407  O    TKL 1  
TKL C    C    C  0 1 N N N 23.593 -2.615  -18.025 3.915  -1.296 0.894  C    TKL 2  
TKL CA   CA   C  0 1 N N S 22.299 -2.720  -17.223 3.578  -0.304 -0.222 CA   TKL 3  
TKL CB   CB   C  0 1 N N N 22.373 -1.971  -15.893 3.862  1.120  0.259  CB   TKL 4  
TKL CG   CG   C  0 1 N N N 21.054 -1.474  -15.336 5.363  1.284  0.507  CG   TKL 5  
TKL CD1  CD1  C  0 1 N N N 20.354 -0.327  -16.005 6.117  1.146  -0.818 CD1  TKL 6  
TKL CD2  CD2  C  0 1 N N N 21.394 -1.060  -13.934 5.633  2.667  1.105  CD2  TKL 7  
TKL NT1  NT1  N  0 1 Y N N 21.742 -4.106  -17.141 2.161  -0.428 -0.572 NT1  TKL 8  
TKL NT2  NT2  N  0 1 Y N N 21.549 -4.743  -18.301 1.660  -0.287 -1.750 NT2  TKL 9  
TKL NT3  NT3  N  0 1 Y N N 21.184 -5.924  -18.109 0.387  -0.463 -1.715 NT3  TKL 10 
TKL CT4  CT4  C  0 1 Y N N 20.985 -5.970  -16.772 0.020  -0.723 -0.455 CT4  TKL 11 
TKL CT5  CT5  C  0 1 Y N N 21.411 -4.873  -16.174 1.152  -0.703 0.287  CT5  TKL 12 
TKL CT6  CT6  C  0 1 N N S 20.430 -7.218  -16.193 -1.378 -0.988 0.041  CT6  TKL 13 
TKL N    N    N  0 1 N N N 21.172 -7.313  -14.986 -1.363 -1.112 1.505  N    TKL 14 
TKL CI   CI   C  0 1 N N N 18.897 -7.253  -15.900 -2.291 0.171  -0.363 CI   TKL 15 
TKL CJ   CJ   C  0 1 N N N 18.334 -8.619  -15.341 -3.733 -0.154 0.030  CJ   TKL 16 
TKL CK   CK   C  0 1 N N N 17.751 -9.608  -16.380 -4.646 1.005  -0.375 CK   TKL 17 
TKL CL   CL   CL 0 0 N N N 17.964 -11.130 -16.214 -6.314 0.628  0.080  CL   TKL 18 
TKL NZ   NZ   N  0 1 N N N 18.363 -11.824 -17.493 ?      ?      ?      NZ   TKL 19 
TKL HO   HO   H  0 1 N N N 23.616 -1.075  -18.938 3.983  -3.222 1.139  HO   TKL 20 
TKL H1   1H   H  0 1 N N N 24.247 -2.010  -17.380 4.945  -1.144 1.216  H1   TKL 21 
TKL H2   2H   H  0 1 N N N 23.894 -3.648  -18.252 3.243  -1.137 1.737  H2   TKL 22 
TKL HA   HA   H  0 1 N N N 21.535 -2.184  -17.805 4.189  -0.521 -1.098 HA   TKL 23 
TKL HB1  1HB  H  0 1 N N N 22.975 -1.071  -16.088 3.319  1.306  1.185  HB1  TKL 24 
TKL HB2  2HB  H  0 1 N N N 22.803 -2.661  -15.152 3.539  1.831  -0.501 HB2  TKL 25 
TKL HG   HG   H  0 1 N N N 20.331 -2.291  -15.475 5.703  0.516  1.200  HG   TKL 26 
TKL HD11 1HD1 H  0 0 N N N 19.388 -0.670  -16.405 7.186  1.263  -0.641 HD11 TKL 27 
TKL HD12 2HD1 H  0 0 N N N 20.978 0.054   -16.827 5.925  0.162  -1.244 HD12 TKL 28 
TKL HD13 3HD1 H  0 0 N N N 20.183 0.476   -15.273 5.776  1.915  -1.511 HD13 TKL 29 
TKL HD21 1HD2 H  0 0 N N N 20.602 -0.404  -13.543 5.293  3.435  0.411  HD21 TKL 30 
TKL HD22 2HD2 H  0 0 N N N 22.352 -0.519  -13.934 5.096  2.765  2.049  HD22 TKL 31 
TKL HD23 3HD2 H  0 0 N N N 21.477 -1.953  -13.297 6.702  2.784  1.281  HD23 TKL 32 
TKL HT5  HT5  H  0 1 N N N 21.467 -4.671  -15.115 1.235  -0.873 1.350  HT5  TKL 33 
TKL HT6  HT6  H  0 1 N N N 20.524 -8.049  -16.908 -1.750 -1.914 -0.397 HT6  TKL 34 
TKL HN1  1HN  H  0 1 N N N 20.973 -6.521  -14.409 -1.014 -0.237 1.866  HN1  TKL 35 
TKL HN2  2HN  H  0 1 N N N 22.149 -7.335  -15.196 -2.325 -1.183 1.800  HN2  TKL 36 
TKL HI1  1HI  H  0 1 N N N 18.401 -7.096  -16.869 -1.971 1.080  0.146  HI1  TKL 37 
TKL HI2  2HI  H  0 1 N N N 18.688 -6.478  -15.147 -2.233 0.319  -1.442 HI2  TKL 38 
TKL HJ1  1HJ  H  0 1 N N N 17.490 -8.345  -14.691 -4.052 -1.063 -0.479 HJ1  TKL 39 
TKL HJ2  2HJ  H  0 1 N N N 19.167 -9.131  -14.838 -3.791 -0.303 1.108  HJ2  TKL 40 
TKL HK1  1HK  H  0 1 N N N 18.306 -9.370  -17.299 -4.326 1.914  0.135  HK1  TKL 41 
TKL HK2  2HK  H  0 1 N N N 16.662 -9.451  -16.370 -4.588 1.153  -1.453 HK2  TKL 42 
TKL HNZ1 1HNZ H  0 0 N N N 18.451 -11.149 -18.226 ?      ?      ?      HNZ1 TKL 43 
TKL HNZ2 2HNZ H  0 0 N N N 19.239 -12.289 -17.361 ?      ?      ?      HNZ2 TKL 44 
# 
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 
TKL O   C    SING N N 1  
TKL O   HO   SING N N 2  
TKL C   CA   SING N N 3  
TKL C   H1   SING N N 4  
TKL C   H2   SING N N 5  
TKL CA  CB   SING N N 6  
TKL CA  NT1  SING N N 7  
TKL CA  HA   SING N N 8  
TKL CB  CG   SING N N 9  
TKL CB  HB1  SING N N 10 
TKL CB  HB2  SING N N 11 
TKL CG  CD1  SING N N 12 
TKL CG  CD2  SING N N 13 
TKL CG  HG   SING N N 14 
TKL CD1 HD11 SING N N 15 
TKL CD1 HD12 SING N N 16 
TKL CD1 HD13 SING N N 17 
TKL CD2 HD21 SING N N 18 
TKL CD2 HD22 SING N N 19 
TKL CD2 HD23 SING N N 20 
TKL NT1 NT2  SING Y N 21 
TKL NT1 CT5  SING Y N 22 
TKL NT2 NT3  DOUB Y N 23 
TKL NT3 CT4  SING Y N 24 
TKL CT4 CT5  DOUB Y N 25 
TKL CT4 CT6  SING N N 26 
TKL CT5 HT5  SING N N 27 
TKL CT6 N    SING N N 28 
TKL CT6 CI   SING N N 29 
TKL CT6 HT6  SING N N 30 
TKL N   HN1  SING N N 31 
TKL N   HN2  SING N N 32 
TKL CI  CJ   SING N N 33 
TKL CI  HI1  SING N N 34 
TKL CI  HI2  SING N N 35 
TKL CJ  CK   SING N N 36 
TKL CJ  HJ1  SING N N 37 
TKL CJ  HJ2  SING N N 38 
TKL CK  CL   SING N N 39 
TKL CK  HK1  SING N N 40 
TKL CK  HK2  SING N N 41 
TKL NZ  CL   SING N N 42 
TKL NZ  HNZ1 SING N N 43 
TKL NZ  HNZ2 SING N N 44 
# 
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 
TKL InChI            InChI                1.02b InChI=1/C12H26ClN5O/c1-9(2)6-10(8-19)18-7-12(16-17-18)11(14)4-3-5-13-15/h7,9-11,13,19H,3-6,8,14-15H2,1-2H3/t10-,11-/m0/s1 
TKL InChIKey         InChI                1.02b HMNJGEKLTGLGTH-QWRGUYRKBQ                                                                                                 
TKL SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@@H](CO)n1cc(nn1)[C@@H](N)CCC[Cl]N                                                                                
TKL SMILES           CACTVS               3.341 CC(C)C[CH](CO)n1cc(nn1)[CH](N)CCC[Cl]N                                                                                    
TKL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](CO)n1cc(nn1)[C@H](CCCClN)N                                                                                   
TKL SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(CO)n1cc(nn1)C(CCCClN)N                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           TKL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           OpenEye/Lexichem 
_pdbx_chem_comp_identifier.program_version   1.4 
_pdbx_chem_comp_identifier.identifier        (2S)-2-[4-[(1S)-1-amino-4-chloro-butyl]triazol-1-yl]-4-methyl-pentan-1-ol 
# 
