data_ATA
# 
_chem_comp.id                                    ATA 
_chem_comp.name                                  "ATRAZINE GLUTATHIONE CONJUGATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H30 N8 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        486.546 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ATA 
_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        1BYE 
_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 
ATA "N'"   "N'"   N 0 1 N N N -16.828 34.252 63.160 -1.726 1.895  5.951  "N'"   ATA 1  
ATA "CA'"  "CA'"  C 0 1 N N S -15.808 33.973 62.102 -2.683 0.879  5.495  "CA'"  ATA 2  
ATA "CB'"  "CB'"  C 0 1 N N N -14.379 34.011 62.662 -1.948 -0.182 4.675  "CB'"  ATA 3  
ATA "CG'"  "CG'"  C 0 1 N N N -13.275 34.248 61.664 -1.287 0.476  3.462  "CG'"  ATA 4  
ATA "CC'"  "CC'"  C 0 1 N N N -16.133 32.557 61.586 -3.334 0.230  6.689  "CC'"  ATA 5  
ATA "O1'"  "O1'"  O 0 1 N N N -16.026 32.289 60.373 -2.728 0.136  7.730  "O1'"  ATA 6  
ATA "O2'"  "O2'"  O 0 1 N N N -16.505 31.750 62.450 -4.587 -0.242 6.596  "O2'"  ATA 7  
ATA "C'"   "C'"   C 0 1 N N N -11.869 33.745 61.964 -0.563 -0.569 2.655  "C'"   ATA 8  
ATA "O'"   "O'"   O 0 1 N N N -11.719 33.094 62.999 -0.574 -1.728 3.014  "O'"   ATA 9  
ATA N5     N5     N 0 1 Y N N -5.698  28.852 62.469 -0.145 0.492  -5.516 N5     ATA 10 
ATA C6     C6     C 0 1 Y N N -6.576  28.958 63.492 0.877  0.274  -4.694 C6     ATA 11 
ATA N1     N1     N 0 1 Y N N -7.759  29.567 63.290 0.652  -0.081 -3.433 N1     ATA 12 
ATA C2     C2     C 0 1 Y N N -7.775  30.390 62.221 -0.596 -0.210 -2.991 C2     ATA 13 
ATA N3     N3     N 0 1 Y N N -6.627  30.902 61.722 -1.618 0.007  -3.814 N3     ATA 14 
ATA C4     C4     C 0 1 Y N N -5.584  30.054 61.861 -1.392 0.359  -5.075 C4     ATA 15 
ATA N      N      N 0 1 N N N -10.855 34.471 61.473 0.096  -0.217 1.534  N      ATA 16 
ATA CA     CA     C 0 1 N N R -9.470  34.102 61.281 0.800  -1.234 0.749  CA     ATA 17 
ATA C      C      C 0 1 N N N -8.591  35.188 60.648 2.219  -1.358 1.243  C      ATA 18 
ATA O      O      O 0 1 N N N -7.965  34.902 59.622 2.799  -2.420 1.161  O      ATA 19 
ATA CB     CB     C 0 1 N N N -9.169  32.695 60.757 0.808  -0.825 -0.725 CB     ATA 20 
ATA SG     SG     S 0 1 N N N -9.230  31.359 61.998 -0.894 -0.677 -1.319 SG     ATA 21 
ATA N7     N7     N 0 1 N N N -4.332  30.242 61.044 -2.453 0.585  -5.929 N7     ATA 22 
ATA N11    N11    N 0 1 N N N -6.515  27.810 64.448 2.171  0.412  -5.151 N11    ATA 23 
ATA C12    C12    C 0 1 N N N -5.982  26.643 63.706 3.298  0.172  -4.246 C12    ATA 24 
ATA C13    C13    C 0 1 N N N -5.372  25.523 64.562 4.612  0.392  -4.997 C13    ATA 25 
ATA C8     C8     C 0 1 N N N -3.447  31.375 61.507 -3.827 0.438  -5.444 C8     ATA 26 
ATA C9     C9     C 0 1 N N N -2.723  32.021 60.305 -4.744 1.390  -6.214 C9     ATA 27 
ATA C10    C10    C 0 1 N N N -4.231  32.455 62.294 -4.293 -1.003 -5.660 C10    ATA 28 
ATA ND     'N"'   N 0 1 N N N -8.301  36.252 61.393 2.842  -0.288 1.776  ND     ATA 29 
ATA CAD    'CA"'  C 0 1 N N N -7.943  37.583 60.918 4.221  -0.409 2.257  CAD    ATA 30 
ATA CD     'C"'   C 0 1 N N N -7.017  37.391 59.721 4.680  0.918  2.801  CD     ATA 31 
ATA OD     'O"'   O 0 1 N N N -6.211  38.295 59.397 3.933  1.868  2.789  OD     ATA 32 
ATA "OT'"  'OT"'  O 0 1 N N N -6.733  36.169 59.567 5.920  1.047  3.300  "OT'"  ATA 33 
ATA "HN'1" "1HN'" H 0 0 N N N -17.777 34.226 62.788 -1.242 2.227  5.130  "HN'1" ATA 34 
ATA "HN'2" "2HN'" H 0 0 N N N -16.638 35.134 63.634 -1.041 1.416  6.516  "HN'2" ATA 35 
ATA "HA'"  "HA'"  H 0 1 N N N -15.849 34.744 61.297 -3.447 1.351  4.877  "HA'"  ATA 36 
ATA "HB'1" "1HB'" H 0 0 N N N -14.315 34.766 63.479 -2.659 -0.936 4.336  "HB'1" ATA 37 
ATA "HB'2" "2HB'" H 0 0 N N N -14.174 33.076 63.234 -1.184 -0.654 5.293  "HB'2" ATA 38 
ATA "HG'1" "1HG'" H 0 0 N N N -13.595 33.840 60.676 -0.577 1.230  3.801  "HG'1" ATA 39 
ATA "HG'2" "2HG'" H 0 0 N N N -13.222 35.340 61.445 -2.051 0.948  2.844  "HG'2" ATA 40 
ATA "HO'2" "2HO'" H 0 0 N N N -16.705 30.877 62.132 -5.004 -0.659 7.363  "HO'2" ATA 41 
ATA HN     HN     H 0 1 N N N -11.171 35.406 61.217 0.105  0.708  1.247  HN     ATA 42 
ATA HA     HA     H 0 1 N N N -9.148  34.026 62.345 0.293  -2.193 0.857  HA     ATA 43 
ATA HB1    1HB    H 0 1 N N N -9.846  32.453 59.904 1.332  -1.582 -1.309 HB1    ATA 44 
ATA HB2    2HB    H 0 1 N N N -8.183  32.685 60.236 1.316  0.132  -0.833 HB2    ATA 45 
ATA H7     H7     H 0 1 N N N -4.565  30.353 60.057 -2.288 0.841  -6.850 H7     ATA 46 
ATA H11    H11    H 0 1 N N N -7.409  27.620 64.899 2.336  0.669  -6.072 H11    ATA 47 
ATA H121   1H12   H 0 0 N N N -6.773  26.223 63.041 3.256  -0.853 -3.878 H121   ATA 48 
ATA H122   2H12   H 0 0 N N N -5.241  26.984 62.945 3.241  0.862  -3.404 H122   ATA 49 
ATA H131   1H13   H 0 0 N N N -4.971  24.645 64.003 5.450  0.213  -4.323 H131   ATA 50 
ATA H132   2H13   H 0 0 N N N -4.581  25.942 65.226 4.669  -0.297 -5.839 H132   ATA 51 
ATA H133   3H13   H 0 0 N N N -6.112  25.181 65.322 4.654  1.417  -5.364 H133   ATA 52 
ATA H8     H8     H 0 1 N N N -2.695  30.934 62.202 -3.865 0.677  -4.381 H8     ATA 53 
ATA H91    1H9    H 0 1 N N N -2.069  32.857 60.646 -5.767 1.281  -5.853 H91    ATA 54 
ATA H92    2H9    H 0 1 N N N -2.155  31.268 59.709 -4.413 2.417  -6.060 H92    ATA 55 
ATA H93    3H9    H 0 1 N N N -3.440  32.350 59.517 -4.707 1.152  -7.277 H93    ATA 56 
ATA H101   1H10   H 0 0 N N N -3.577  33.291 62.635 -4.255 -1.242 -6.723 H101   ATA 57 
ATA H102   2H10   H 0 0 N N N -5.094  32.836 61.700 -3.640 -1.681 -5.112 H102   ATA 58 
ATA H103   3H10   H 0 0 N N N -4.786  32.004 63.149 -5.316 -1.112 -5.299 H103   ATA 59 
ATA "HN'"  'HN"'  H 0 1 N N N -8.356  36.034 62.387 2.378  0.560  1.841  "HN'"  ATA 60 
ATA "HA'1" '1HA"' H 0 0 N N N -8.828  38.220 60.690 4.267  -1.160 3.045  "HA'1" ATA 61 
ATA "HA'2" '2HA"' H 0 0 N N N -7.504  38.229 61.713 4.868  -0.707 1.432  "HA'2" ATA 62 
ATA "HO'"  'HO"'  H 0 1 N N N -6.156  36.049 58.821 6.215  1.899  3.649  "HO'"  ATA 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 
ATA "N'"  "CA'"  SING N N 1  
ATA "N'"  "HN'1" SING N N 2  
ATA "N'"  "HN'2" SING N N 3  
ATA "CA'" "CB'"  SING N N 4  
ATA "CA'" "CC'"  SING N N 5  
ATA "CA'" "HA'"  SING N N 6  
ATA "CB'" "CG'"  SING N N 7  
ATA "CB'" "HB'1" SING N N 8  
ATA "CB'" "HB'2" SING N N 9  
ATA "CG'" "C'"   SING N N 10 
ATA "CG'" "HG'1" SING N N 11 
ATA "CG'" "HG'2" SING N N 12 
ATA "CC'" "O1'"  DOUB N N 13 
ATA "CC'" "O2'"  SING N N 14 
ATA "O2'" "HO'2" SING N N 15 
ATA "C'"  "O'"   DOUB N N 16 
ATA "C'"  N      SING N N 17 
ATA N5    C6     DOUB Y N 18 
ATA N5    C4     SING Y N 19 
ATA C6    N1     SING Y N 20 
ATA C6    N11    SING N N 21 
ATA N1    C2     DOUB Y N 22 
ATA C2    N3     SING Y N 23 
ATA C2    SG     SING N N 24 
ATA N3    C4     DOUB Y N 25 
ATA C4    N7     SING N N 26 
ATA N     CA     SING N N 27 
ATA N     HN     SING N N 28 
ATA CA    C      SING N N 29 
ATA CA    CB     SING N N 30 
ATA CA    HA     SING N N 31 
ATA C     O      DOUB N N 32 
ATA C     ND     SING N N 33 
ATA CB    SG     SING N N 34 
ATA CB    HB1    SING N N 35 
ATA CB    HB2    SING N N 36 
ATA N7    C8     SING N N 37 
ATA N7    H7     SING N N 38 
ATA N11   C12    SING N N 39 
ATA N11   H11    SING N N 40 
ATA C12   C13    SING N N 41 
ATA C12   H121   SING N N 42 
ATA C12   H122   SING N N 43 
ATA C13   H131   SING N N 44 
ATA C13   H132   SING N N 45 
ATA C13   H133   SING N N 46 
ATA C8    C9     SING N N 47 
ATA C8    C10    SING N N 48 
ATA C8    H8     SING N N 49 
ATA C9    H91    SING N N 50 
ATA C9    H92    SING N N 51 
ATA C9    H93    SING N N 52 
ATA C10   H101   SING N N 53 
ATA C10   H102   SING N N 54 
ATA C10   H103   SING N N 55 
ATA ND    CAD    SING N N 56 
ATA ND    "HN'"  SING N N 57 
ATA CAD   CD     SING N N 58 
ATA CAD   "HA'1" SING N N 59 
ATA CAD   "HA'2" SING N N 60 
ATA CD    OD     DOUB N N 61 
ATA CD    "OT'"  SING N N 62 
ATA "OT'" "HO'"  SING N N 63 
# 
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 
ATA SMILES           ACDLabs              10.04 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1nc(nc(n1)NC(C)C)NCC 
ATA InChI            InChI                1.02b 
InChI=1/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1/f/h20-23,28,31H 
ATA InChIKey         InChI                1.02b WDLCRTLULMGVMR-DRQRRSPFDM 
ATA SMILES_CANONICAL CACTVS               3.341 CCNc1nc(NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)n1 
ATA SMILES           CACTVS               3.341 CCNc1nc(NC(C)C)nc(SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)n1 
ATA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNc1nc(nc(n1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)NC(C)C 
ATA SMILES           "OpenEye OEToolkits" 1.5.0 CCNc1nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)NC(C)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 
ATA "SYSTEMATIC NAME" ACDLabs              10.04 L-gamma-glutamyl-S-{4-(ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl}-L-cysteinylglycine                                                              
ATA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[4-ethylamino-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid" 
# 
