data_TS5
# 
_chem_comp.id                                    TS5 
_chem_comp.name                                  GLUTATHIONYLSPERMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H34 N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-02-28 
_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                        434.554 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TS5 
_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        1I5G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TS5 N1     N1     N 0 1 N N N 18.830 29.870 8.502  2.484  -0.395 -8.507  N1     TS5 1  
TS5 CA1    CA1    C 0 1 N N S 19.146 28.982 9.644  1.042  -0.227 -8.736  CA1    TS5 2  
TS5 C1     C1     C 0 1 N N N 17.879 28.503 10.301 0.824  0.718  -9.889  C1     TS5 3  
TS5 OE1    OE1    O 0 1 N N N 17.906 27.486 11.031 1.627  1.592  -10.114 OE1    TS5 4  
TS5 OE2    OE2    O 0 1 N N N 16.822 29.155 10.108 -0.262 0.589  -10.665 OE2    TS5 5  
TS5 CB1    CB1    C 0 1 N N N 20.007 29.636 10.727 0.389  0.344  -7.476  CB1    TS5 6  
TS5 CG1    CG1    C 0 1 N N N 19.248 30.686 11.530 0.611  -0.615 -6.306  CG1    TS5 7  
TS5 CD1    CD1    C 0 1 N N N 20.288 31.582 12.141 -0.031 -0.052 -5.065  CD1    TS5 8  
TS5 O1     O1     O 0 1 N N N 20.972 32.482 11.482 -0.610 1.012  -5.112  O1     TS5 9  
TS5 N2     N2     N 0 1 N N N 20.521 31.486 13.448 0.036  -0.731 -3.903  N2     TS5 10 
TS5 CA2    CA2    C 0 1 N N R 21.640 32.037 14.148 -0.589 -0.184 -2.696  CA2    TS5 11 
TS5 C2     C2     C 0 1 N N N 22.492 31.044 14.905 0.176  -0.641 -1.482  C2     TS5 12 
TS5 O2     O2     O 0 1 N N N 21.954 30.039 15.614 1.148  -1.355 -1.611  O2     TS5 13 
TS5 CB2    CB2    C 0 1 N N N 21.083 32.990 15.207 -2.034 -0.675 -2.603  CB2    TS5 14 
TS5 SG2    SG2    S 0 1 N N N 19.770 34.107 14.652 -2.956 -0.124 -4.065  SG2    TS5 15 
TS5 N3     N3     N 0 1 N N N 23.789 31.382 14.783 -0.219 -0.258 -0.252  N3     TS5 16 
TS5 CA3    CA3    C 0 1 N N N 24.753 30.693 15.616 0.524  -0.703 0.928   CA3    TS5 17 
TS5 C3     C3     C 0 1 N N N 25.768 29.918 14.816 -0.118 -0.140 2.169   C3     TS5 18 
TS5 O3     O3     O 0 1 N N N 25.317 29.339 13.729 -1.101 0.563  2.076   O3     TS5 19 
TS5 "N1'"  "N1'"  N 0 1 N N N 27.055 29.774 15.099 0.398  -0.418 3.382   "N1'"  TS5 20 
TS5 "C1'"  "C1'"  C 0 1 N N N 27.810 28.671 14.557 -0.226 0.129  4.588   "C1'"  TS5 21 
TS5 "C2'"  "C2'"  C 0 1 N N N 28.912 29.300 13.723 0.550  -0.335 5.822   "C2'"  TS5 22 
TS5 "N2'"  "N2'"  N 0 1 N N N 30.925 28.770 12.350 0.643  -0.209 8.266   "N2'"  TS5 23 
TS5 "C3'"  "C3'"  C 0 1 N N N 29.943 28.253 13.297 -0.102 0.236  7.082   "C3'"  TS5 24 
TS5 "C4'"  "C4'"  C 0 1 N N N 31.911 27.797 11.900 -0.031 0.370  9.434   "C4'"  TS5 25 
TS5 "C5'"  "C5'"  C 0 1 N N N 33.211 28.401 11.361 0.697  -0.056 10.709  "C5'"  TS5 26 
TS5 "C6'"  "C6'"  C 0 1 N N N 34.298 27.367 11.066 -0.005 0.548  11.926  "C6'"  TS5 27 
TS5 "C7'"  "C7'"  C 0 1 N N N 35.294 27.823 10.003 0.723  0.121  13.201  "C7'"  TS5 28 
TS5 "N3'"  "N3'"  N 0 1 N N N 36.402 26.917 9.719  0.048  0.702  14.369  "N3'"  TS5 29 
TS5 HN11   1HN1   H 0 0 N N N 19.688 30.194 8.056  2.852  0.519  -8.295  HN11   TS5 30 
TS5 HN12   2HN1   H 0 0 N N N 18.228 30.645 8.778  2.582  -0.948 -7.669  HN12   TS5 31 
TS5 HA1    HA1    H 0 1 N N N 19.729 28.141 9.201  0.596  -1.194 -8.969  HA1    TS5 32 
TS5 HO2    HO2    H 0 1 N N N 16.022 28.852 10.522 -0.403 1.196  -11.405 HO2    TS5 33 
TS5 HB11   1HB1   H 0 0 N N N 20.456 28.867 11.398 -0.679 0.469  -7.646  HB11   TS5 34 
TS5 HB12   2HB1   H 0 0 N N N 20.940 30.063 10.291 0.835  1.311  -7.242  HB12   TS5 35 
TS5 HG11   1HG1   H 0 0 N N N 18.485 31.236 10.930 1.681  -0.740 -6.136  HG11   TS5 36 
TS5 HG12   2HG1   H 0 0 N N N 18.545 30.249 12.277 0.165  -1.582 -6.539  HG12   TS5 37 
TS5 HN2    HN2    H 0 1 N N N 19.800 30.959 13.941 0.499  -1.583 -3.865  HN2    TS5 38 
TS5 HA2    HA2    H 0 1 N N N 22.286 32.501 13.367 -0.577 0.904  -2.744  HA2    TS5 39 
TS5 HB21   1HB2   H 0 0 N N N 20.737 32.410 16.094 -2.045 -1.764 -2.556  HB21   TS5 40 
TS5 HB22   2HB2   H 0 0 N N N 21.913 33.577 15.662 -2.500 -0.268 -1.706  HB22   TS5 41 
TS5 HG2    HG2    H 0 1 N N N 19.424 34.698 15.309 -4.164 -0.647 -3.791  HG2    TS5 42 
TS5 HN3    HN3    H 0 1 N N N 24.024 32.108 14.107 -0.996 0.312  -0.148  HN3    TS5 43 
TS5 HA31   1HA3   H 0 0 N N N 25.253 31.401 16.317 1.554  -0.353 0.862   HA31   TS5 44 
TS5 HA32   2HA3   H 0 0 N N N 24.242 30.035 16.357 0.513  -1.792 0.976   HA32   TS5 45 
TS5 "HN1'" "'HN1" H 0 0 N N N 27.450 30.486 15.712 1.185  -0.981 3.456   "HN1'" TS5 46 
TS5 "H1'1" "1H1'" H 0 0 N N N 28.184 27.961 15.331 -1.256 -0.221 4.655   "H1'1" TS5 47 
TS5 "H1'2" "2H1'" H 0 0 N N N 27.187 27.936 13.994 -0.215 1.218  4.541   "H1'2" TS5 48 
TS5 "H2'1" "1H2'" H 0 0 N N N 28.499 29.851 12.846 1.580  0.014  5.755   "H2'1" TS5 49 
TS5 "H2'2" "2H2'" H 0 0 N N N 29.390 30.156 14.252 0.539  -1.424 5.869   "H2'2" TS5 50 
TS5 "HN2'" "'HN2" H 0 0 N N N 31.390 29.591 12.736 1.554  0.220  8.214   "HN2'" TS5 51 
TS5 "H3'1" "1H3'" H 0 0 N N N 30.445 27.805 14.185 -1.132 -0.114 7.148   "H3'1" TS5 52 
TS5 "H3'2" "2H3'" H 0 0 N N N 29.441 27.342 12.892 -0.091 1.325  7.034   "H3'2" TS5 53 
TS5 "H4'1" "1H4'" H 0 0 N N N 32.132 27.067 12.713 -1.062 0.018  9.470   "H4'1" TS5 54 
TS5 "H4'2" "2H4'" H 0 0 N N N 31.460 27.112 11.143 -0.021 1.458  9.356   "H4'2" TS5 55 
TS5 "H5'1" "1H5'" H 0 0 N N N 33.009 29.026 10.459 1.728  0.295  10.673  "H5'1" TS5 56 
TS5 "H5'2" "2H5'" H 0 0 N N N 33.594 29.187 12.052 0.687  -1.143 10.787  "H5'2" TS5 57 
TS5 "H6'1" "1H6'" H 0 0 N N N 34.826 27.070 12.001 -1.036 0.196  11.962  "H6'1" TS5 58 
TS5 "H6'2" "2H6'" H 0 0 N N N 33.846 26.385 10.790 0.004  1.636  11.848  "H6'2" TS5 59 
TS5 "H7'1" "1H7'" H 0 0 N N N 34.752 28.060 9.058  1.754  0.473  13.165  "H7'1" TS5 60 
TS5 "H7'2" "2H7'" H 0 0 N N N 35.691 28.830 10.268 0.713  -0.965 13.279  "H7'2" TS5 61 
TS5 HN31   1HN3   H 0 0 N N N 37.067 27.221 9.008  0.560  0.396  15.183  HN31   TS5 62 
TS5 HN32   2HN3   H 0 0 N N N 36.038 25.995 9.476  0.171  1.702  14.308  HN32   TS5 63 
# 
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 
TS5 N1    CA1    SING N N 1  
TS5 N1    HN11   SING N N 2  
TS5 N1    HN12   SING N N 3  
TS5 CA1   C1     SING N N 4  
TS5 CA1   CB1    SING N N 5  
TS5 CA1   HA1    SING N N 6  
TS5 C1    OE1    DOUB N N 7  
TS5 C1    OE2    SING N N 8  
TS5 OE2   HO2    SING N N 9  
TS5 CB1   CG1    SING N N 10 
TS5 CB1   HB11   SING N N 11 
TS5 CB1   HB12   SING N N 12 
TS5 CG1   CD1    SING N N 13 
TS5 CG1   HG11   SING N N 14 
TS5 CG1   HG12   SING N N 15 
TS5 CD1   O1     DOUB N N 16 
TS5 CD1   N2     SING N N 17 
TS5 N2    CA2    SING N N 18 
TS5 N2    HN2    SING N N 19 
TS5 CA2   C2     SING N N 20 
TS5 CA2   CB2    SING N N 21 
TS5 CA2   HA2    SING N N 22 
TS5 C2    O2     DOUB N N 23 
TS5 C2    N3     SING N N 24 
TS5 CB2   SG2    SING N N 25 
TS5 CB2   HB21   SING N N 26 
TS5 CB2   HB22   SING N N 27 
TS5 SG2   HG2    SING N N 28 
TS5 N3    CA3    SING N N 29 
TS5 N3    HN3    SING N N 30 
TS5 CA3   C3     SING N N 31 
TS5 CA3   HA31   SING N N 32 
TS5 CA3   HA32   SING N N 33 
TS5 C3    O3     DOUB N N 34 
TS5 C3    "N1'"  SING N N 35 
TS5 "N1'" "C1'"  SING N N 36 
TS5 "N1'" "HN1'" SING N N 37 
TS5 "C1'" "C2'"  SING N N 38 
TS5 "C1'" "H1'1" SING N N 39 
TS5 "C1'" "H1'2" SING N N 40 
TS5 "C2'" "C3'"  SING N N 41 
TS5 "C2'" "H2'1" SING N N 42 
TS5 "C2'" "H2'2" SING N N 43 
TS5 "N2'" "C3'"  SING N N 44 
TS5 "N2'" "C4'"  SING N N 45 
TS5 "N2'" "HN2'" SING N N 46 
TS5 "C3'" "H3'1" SING N N 47 
TS5 "C3'" "H3'2" SING N N 48 
TS5 "C4'" "C5'"  SING N N 49 
TS5 "C4'" "H4'1" SING N N 50 
TS5 "C4'" "H4'2" SING N N 51 
TS5 "C5'" "C6'"  SING N N 52 
TS5 "C5'" "H5'1" SING N N 53 
TS5 "C5'" "H5'2" SING N N 54 
TS5 "C6'" "C7'"  SING N N 55 
TS5 "C6'" "H6'1" SING N N 56 
TS5 "C6'" "H6'2" SING N N 57 
TS5 "C7'" "N3'"  SING N N 58 
TS5 "C7'" "H7'1" SING N N 59 
TS5 "C7'" "H7'2" SING N N 60 
TS5 "N3'" HN31   SING N N 61 
TS5 "N3'" HN32   SING N N 62 
# 
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 
TS5 SMILES           ACDLabs              10.04 O=C(NCC(=O)NCCCNCCCCN)C(NC(=O)CCC(C(=O)O)N)CS                                                                                                                                                  
TS5 InChI            InChI                1.02b InChI=1/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1/f/h21-23,27H 
TS5 InChIKey         InChI                1.02b NEDQLXHBVHSKNV-SBUXRWBSDO                                                                                                                                                                      
TS5 SMILES_CANONICAL CACTVS               3.341 NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O                                                                                                                                          
TS5 SMILES           CACTVS               3.341 NCCCCNCCCNC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O                                                                                                                                            
TS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN                                                                                                                                       
TS5 SMILES           "OpenEye OEToolkits" 1.5.0 C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN                                                                                                                                                
# 
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 
TS5 "SYSTEMATIC NAME" ACDLabs              10.04 L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide                                                                    
TS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxo-ethyl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid" 
# 
