data_DZ8
# 
_chem_comp.id                                    DZ8 
_chem_comp.name                                  2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 F I N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-05 
_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                        512.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DZ8 
_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        2H55 
_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 
DZ8 C96    C96    C 0 1 N N N 0.604  5.540  27.094 6.915  1.651  0.184  C96    DZ8 1  
DZ8 C94    C94    C 0 1 N N N 2.098  5.211  27.056 6.247  0.486  -0.550 C94    DZ8 2  
DZ8 C95    C95    C 0 1 N N N 2.540  4.554  28.365 7.130  -0.758 -0.442 C95    DZ8 3  
DZ8 N94    N94    N 0 1 N N N 2.874  6.441  26.842 4.938  0.211  0.057  N94    DZ8 4  
DZ8 C93    C93    C 0 1 N N N 2.617  6.980  25.498 4.118  -0.430 -0.980 C93    DZ8 5  
DZ8 C92    C92    C 0 1 N N N 3.681  8.025  25.151 2.733  -0.745 -0.413 C92    DZ8 6  
DZ8 C91    C91    C 0 1 N N N 3.290  9.414  25.662 1.879  -1.413 -1.493 C91    DZ8 7  
DZ8 N9     N9     N 0 1 Y N N 2.088  9.874  24.950 0.552  -1.715 -0.949 N9     DZ8 8  
DZ8 C4     C4     C 0 1 Y N N 0.960  10.140 25.598 0.203  -2.832 -0.234 C4     DZ8 9  
DZ8 N3     N3     N 0 1 Y N N 0.406  9.595  26.689 0.850  -3.913 0.192  N3     DZ8 10 
DZ8 C2     C2     C 0 1 Y N N -0.887 9.805  26.972 0.221  -4.842 0.886  C2     DZ8 11 
DZ8 F2     F2     F 0 1 N N N -1.380 9.398  28.159 0.912  -5.928 1.295  F2     DZ8 12 
DZ8 N1     N1     N 0 1 Y N N -1.685 10.445 26.106 -1.062 -4.748 1.196  N1     DZ8 13 
DZ8 C6     C6     C 0 1 Y N N -1.214 10.867 24.924 -1.786 -3.700 0.816  C6     DZ8 14 
DZ8 N6     N6     N 0 1 N N N -2.015 11.550 24.110 -3.127 -3.612 1.145  N6     DZ8 15 
DZ8 C5     C5     C 0 1 Y N N 0.154  10.813 24.687 -1.159 -2.685 0.074  C5     DZ8 16 
DZ8 N7     N7     N 0 1 Y N N 0.913  11.086 23.628 -1.566 -1.510 -0.466 N7     DZ8 17 
DZ8 C8     C8     C 0 1 Y N N 2.154  10.686 23.898 -0.563 -0.940 -1.067 C8     DZ8 18 
DZ8 C81    C81    C 0 1 N N N 3.389  10.917 23.022 -0.626 0.383  -1.787 C81    DZ8 19 
DZ8 "C1'"  "C1'"  C 0 1 Y N N 4.297  11.966 23.669 -0.449 1.504  -0.795 "C1'"  DZ8 20 
DZ8 "C6'"  "C6'"  C 0 1 Y N N 3.687  13.105 24.183 0.799  2.067  -0.605 "C6'"  DZ8 21 
DZ8 "C5'"  "C5'"  C 0 1 Y N N 4.442  14.161 24.683 0.964  3.096  0.307  "C5'"  DZ8 22 
DZ8 "O3'"  "O3'"  O 0 1 N N N 4.090  15.412 25.086 2.068  3.810  0.676  "O3'"  DZ8 23 
DZ8 "C7'"  "C7'"  C 0 1 N N N 5.241  15.905 25.787 1.719  4.438  1.924  "C7'"  DZ8 24 
DZ8 "O1'"  "O1'"  O 0 1 N N N 6.349  15.233 25.170 0.287  4.569  1.853  "O1'"  DZ8 25 
DZ8 "C4'"  "C4'"  C 0 1 Y N N 5.828  14.057 24.726 -0.131 3.563  1.030  "C4'"  DZ8 26 
DZ8 "C3'"  "C3'"  C 0 1 Y N N 6.435  12.869 24.333 -1.379 2.996  0.835  "C3'"  DZ8 27 
DZ8 "C2'"  "C2'"  C 0 1 Y N N 5.684  11.869 23.726 -1.537 1.971  -0.081 "C2'"  DZ8 28 
DZ8 I      I      I 0 1 N N N 6.661  10.124 23.102 -3.427 1.115  -0.375 I      DZ8 29 
DZ8 H961   1H96   H 0 0 N N N 0.040  4.741  26.590 7.886  1.855  -0.266 H961   DZ8 30 
DZ8 H962   2H96   H 0 0 N N N 0.426  6.496  26.580 6.285  2.537  0.107  H962   DZ8 31 
DZ8 H963   3H96   H 0 0 N N N 0.272  5.619  28.140 7.048  1.390  1.234  H963   DZ8 32 
DZ8 H94    H94    H 0 1 N N N 2.278  4.510  26.228 6.113  0.747  -1.600 H94    DZ8 33 
DZ8 H951   1H95   H 0 0 N N N 1.786  4.744  29.143 6.655  -1.588 -0.965 H951   DZ8 34 
DZ8 H952   2H95   H 0 0 N N N 3.506  4.976  28.679 8.102  -0.554 -0.892 H952   DZ8 35 
DZ8 H953   3H95   H 0 0 N N N 2.646  3.470  28.214 7.264  -1.019 0.608  H953   DZ8 36 
DZ8 HN94   HN94   H 0 0 N N N 2.607  7.121  27.525 5.090  -0.481 0.775  HN94   DZ8 37 
DZ8 H931   1H93   H 0 0 N N N 1.623  7.450  25.477 4.017  0.244  -1.831 H931   DZ8 38 
DZ8 H932   2H93   H 0 0 N N N 2.654  6.163  24.763 4.598  -1.354 -1.303 H932   DZ8 39 
DZ8 H921   1H92   H 0 0 N N N 3.776  8.073  24.056 2.833  -1.419 0.439  H921   DZ8 40 
DZ8 H922   2H92   H 0 0 N N N 4.633  7.730  25.617 2.253  0.179  -0.090 H922   DZ8 41 
DZ8 H911   1H91   H 0 0 N N N 4.116  10.118 25.483 1.778  -0.739 -2.344 H911   DZ8 42 
DZ8 H912   2H91   H 0 0 N N N 3.081  9.363  26.741 2.358  -2.337 -1.815 H912   DZ8 43 
DZ8 HN61   1HN6   H 0 0 N N N -1.586 12.422 23.874 -3.646 -2.842 0.862  HN61   DZ8 44 
DZ8 HN62   2HN6   H 0 0 N N N -2.888 11.721 24.567 -3.549 -4.319 1.657  HN62   DZ8 45 
DZ8 H811   1H81   H 0 0 N N N 3.070  11.275 22.032 0.168  0.429  -2.532 H811   DZ8 46 
DZ8 H812   2H81   H 0 0 N N N 3.942  9.972  22.916 -1.593 0.483  -2.279 H812   DZ8 47 
DZ8 "H6'"  "H6'"  H 0 1 N N N 2.609  13.171 24.194 1.647  1.703  -1.167 "H6'"  DZ8 48 
DZ8 "H7'1" "1H7'" H 0 0 N N N 5.185  15.712 26.868 2.004  3.804  2.764  "H7'1" DZ8 49 
DZ8 "H7'2" "2H7'" H 0 0 N N N 5.331  16.997 25.686 2.190  5.417  2.005  "H7'2" DZ8 50 
DZ8 "H3'"  "H3'"  H 0 1 N N N 7.492  12.723 24.500 -2.229 3.356  1.395  "H3'"  DZ8 51 
# 
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 
DZ8 C96   C94    SING N N 1  
DZ8 C96   H961   SING N N 2  
DZ8 C96   H962   SING N N 3  
DZ8 C96   H963   SING N N 4  
DZ8 C94   C95    SING N N 5  
DZ8 C94   N94    SING N N 6  
DZ8 C94   H94    SING N N 7  
DZ8 C95   H951   SING N N 8  
DZ8 C95   H952   SING N N 9  
DZ8 C95   H953   SING N N 10 
DZ8 N94   C93    SING N N 11 
DZ8 N94   HN94   SING N N 12 
DZ8 C93   C92    SING N N 13 
DZ8 C93   H931   SING N N 14 
DZ8 C93   H932   SING N N 15 
DZ8 C92   C91    SING N N 16 
DZ8 C92   H921   SING N N 17 
DZ8 C92   H922   SING N N 18 
DZ8 C91   N9     SING N N 19 
DZ8 C91   H911   SING N N 20 
DZ8 C91   H912   SING N N 21 
DZ8 N9    C4     SING Y N 22 
DZ8 N9    C8     SING Y N 23 
DZ8 C4    N3     DOUB Y N 24 
DZ8 C4    C5     SING Y N 25 
DZ8 N3    C2     SING Y N 26 
DZ8 C2    F2     SING N N 27 
DZ8 C2    N1     DOUB Y N 28 
DZ8 N1    C6     SING Y N 29 
DZ8 C6    N6     SING N N 30 
DZ8 C6    C5     DOUB Y N 31 
DZ8 N6    HN61   SING N N 32 
DZ8 N6    HN62   SING N N 33 
DZ8 C5    N7     SING Y N 34 
DZ8 N7    C8     DOUB Y N 35 
DZ8 C8    C81    SING N N 36 
DZ8 C81   "C1'"  SING N N 37 
DZ8 C81   H811   SING N N 38 
DZ8 C81   H812   SING N N 39 
DZ8 "C1'" "C6'"  SING Y N 40 
DZ8 "C1'" "C2'"  DOUB Y N 41 
DZ8 "C6'" "C5'"  DOUB Y N 42 
DZ8 "C6'" "H6'"  SING N N 43 
DZ8 "C5'" "O3'"  SING N N 44 
DZ8 "C5'" "C4'"  SING Y N 45 
DZ8 "O3'" "C7'"  SING N N 46 
DZ8 "C7'" "O1'"  SING N N 47 
DZ8 "C7'" "H7'1" SING N N 48 
DZ8 "C7'" "H7'2" SING N N 49 
DZ8 "O1'" "C4'"  SING N N 50 
DZ8 "C4'" "C3'"  DOUB Y N 51 
DZ8 "C3'" "C2'"  SING Y N 52 
DZ8 "C3'" "H3'"  SING N N 53 
DZ8 "C2'" I      SING N N 54 
# 
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 
DZ8 SMILES           ACDLabs              10.04 Fc1nc2n(c(nc2c(n1)N)Cc3cc4OCOc4cc3I)CCCNC(C)C                                                                                                                     
DZ8 InChI            InChI                1.02b InChI=1/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)/f/h22H2 
DZ8 InChIKey         InChI                1.02b JPPCGDGMQGJGQK-MRSUPTMICJ                                                                                                                                         
DZ8 SMILES_CANONICAL CACTVS               3.341 CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c(N)nc(F)nc14                                                                                                                     
DZ8 SMILES           CACTVS               3.341 CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c(N)nc(F)nc14                                                                                                                     
DZ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)NCCCn1c(nc2c1nc(nc2N)F)Cc3cc4c(cc3I)OCO4                                                                                                                     
DZ8 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)NCCCn1c(nc2c1nc(nc2N)F)Cc3cc4c(cc3I)OCO4                                                                                                                     
# 
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 
DZ8 "SYSTEMATIC NAME" ACDLabs              10.04 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine 
DZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine         
# 
