data_H71
# 
_chem_comp.id                                    H71 
_chem_comp.name                                  8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 I N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-10 
_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                        512.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H71 
_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        2FWZ 
_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 
H71 C96    C96    C 0 1 N N N 2.367  5.230  28.499 7.537  -3.437 -0.802 C96    H71 1  
H71 C95    C95    C 0 1 N N N 1.848  4.966  27.085 6.966  -2.280 0.021  C95    H71 2  
H71 C97    C97    C 0 1 N N N 0.373  5.359  26.965 8.053  -1.226 0.240  C97    H71 3  
H71 N94    N94    N 0 1 N N N 2.646  5.728  26.114 5.837  -1.677 -0.700 N94    H71 4  
H71 C93    C93    C 0 1 N N N 2.446  7.169  26.323 4.981  -1.043 0.311  C93    H71 5  
H71 C92    C92    C 0 1 N N N 3.509  7.966  25.565 3.779  -0.391 -0.374 C92    H71 6  
H71 C91    C91    C 0 1 N N N 3.381  9.455  25.888 2.888  0.270  0.679  C91    H71 7  
H71 N9     N9     N 0 1 Y N N 2.165  10.023 25.282 1.736  0.894  0.022  N9     H71 8  
H71 C4     C4     C 0 1 Y N N 0.950  10.070 25.835 1.666  2.186  -0.446 C4     H71 9  
H71 N3     N3     N 0 1 Y N N 0.431  9.626  26.986 2.508  3.212  -0.486 N3     H71 10 
H71 C2     C2     C 0 1 Y N N -0.847 9.818  27.261 2.144  4.359  -1.022 C2     H71 11 
H71 N1     N1     N 0 1 Y N N -1.649 10.448 26.422 0.947  4.547  -1.545 N1     H71 12 
H71 C6     C6     C 0 1 Y N N -1.193 10.917 25.250 0.040  3.575  -1.556 C6     H71 13 
H71 N6     N6     N 0 1 N N N -2.021 11.534 24.412 -1.214 3.782  -2.107 N6     H71 14 
H71 C5     C5     C 0 1 Y N N 0.144  10.734 24.926 0.382  2.334  -0.995 C5     H71 15 
H71 N7     N7     N 0 1 Y N N 0.887  11.063 23.863 -0.265 1.153  -0.833 N7     H71 16 
H71 C8     C8     C 0 1 Y N N 2.117  10.617 24.104 0.529  0.300  -0.233 C8     H71 17 
H71 S      S      S 0 1 N N N 3.495  10.799 23.033 0.108  -1.359 0.182  S      H71 18 
H71 "C1'"  "C1'"  C 0 1 Y N N 4.393  12.043 23.867 -1.591 -1.370 -0.288 "C1'"  H71 19 
H71 "C6'"  "C6'"  C 0 1 Y N N 3.731  13.155 24.364 -1.981 -1.988 -1.469 "C6'"  H71 20 
H71 "C5'"  "C5'"  C 0 1 Y N N 4.435  14.162 25.002 -3.315 -1.996 -1.838 "C5'"  H71 21 
H71 "O3'"  "O3'"  O 0 1 N N N 4.054  15.348 25.550 -3.950 -2.523 -2.926 "O3'"  H71 22 
H71 "C'2"  "C'2"  C 0 1 N N N 5.237  16.146 25.420 -5.235 -1.875 -2.974 "C'2"  H71 23 
H71 "O1'"  "O1'"  O 0 1 N N N 6.253  15.193 25.763 -5.494 -1.528 -1.601 "O1'"  H71 24 
H71 "C4'"  "C4'"  C 0 1 Y N N 5.822  14.061 25.146 -4.265 -1.383 -1.022 "C4'"  H71 25 
H71 "C3'"  "C3'"  C 0 1 Y N N 6.487  12.946 24.652 -3.872 -0.768 0.155  "C3'"  H71 26 
H71 "C2'"  "C2'"  C 0 1 Y N N 5.784  11.936 24.015 -2.540 -0.766 0.526  "C2'"  H71 27 
H71 I      I      I 0 1 N N N 6.804  10.236 23.302 -1.952 0.166  2.307  I      H71 28 
H71 H961   1H96   H 0 0 N N N 2.058  4.408  29.162 8.375  -3.884 -0.267 H961   H71 29 
H71 H962   2H96   H 0 0 N N N 1.951  6.178  28.871 6.763  -4.189 -0.958 H962   H71 30 
H71 H963   3H96   H 0 0 N N N 3.465  5.293  28.481 7.880  -3.063 -1.766 H963   H71 31 
H71 H95    H95    H 0 1 N N N 1.940  3.890  26.874 6.624  -2.655 0.985  H95    H71 32 
H71 H971   1H97   H 0 0 N N N -0.168 4.585  26.401 8.396  -0.851 -0.724 H971   H71 33 
H71 H972   2H97   H 0 0 N N N 0.292  6.321  26.438 7.646  -0.401 0.826  H972   H71 34 
H71 H973   3H97   H 0 0 N N N -0.065 5.453  27.970 8.891  -1.673 0.775  H973   H71 35 
H71 HN94   HN94   H 0 0 N N N 3.614  5.507  26.235 6.218  -0.934 -1.266 HN94   H71 36 
H71 H931   1H93   H 0 0 N N N 2.529  7.391  27.397 4.633  -1.796 1.017  H931   H71 37 
H71 H932   2H93   H 0 0 N N N 1.449  7.453  25.955 5.552  -0.282 0.844  H932   H71 38 
H71 H921   1H92   H 0 0 N N N 3.366  7.819  24.484 4.127  0.363  -1.080 H921   H71 39 
H71 H922   2H92   H 0 0 N N N 4.508  7.615  25.864 3.208  -1.152 -0.907 H922   H71 40 
H71 H911   1H91   H 0 0 N N N 4.256  9.980  25.478 2.539  -0.484 1.385  H911   H71 41 
H71 H912   2H91   H 0 0 N N N 3.329  9.581  26.980 3.458  1.031  1.212  H912   H71 42 
H71 H2     H2     H 0 1 N N N -1.246 9.451  28.195 2.852  5.175  -1.035 H2     H71 43 
H71 HN61   1HN6   H 0 0 N N N -1.627 12.412 24.140 -1.868 3.066  -2.108 HN61   H71 44 
H71 HN62   2HN6   H 0 0 N N N -2.899 11.689 24.864 -1.439 4.644  -2.491 HN62   H71 45 
H71 "H6'"  "H6'"  H 0 1 N N N 2.660  13.236 24.253 -1.243 -2.461 -2.100 "H6'"  H71 46 
H71 "H'21" "1H'2" H 0 0 N N N 5.240  17.050 26.046 -5.189 -0.980 -3.593 "H'21" H71 47 
H71 "H'22" "2H'2" H 0 0 N N N 5.363  16.544 24.402 -5.996 -2.561 -3.346 "H'22" H71 48 
H71 "H3'"  "H3'"  H 0 1 N N N 7.558  12.866 24.765 -4.609 -0.294 0.787  "H3'"  H71 49 
# 
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 
H71 C96   C95    SING N N 1  
H71 C96   H961   SING N N 2  
H71 C96   H962   SING N N 3  
H71 C96   H963   SING N N 4  
H71 C95   C97    SING N N 5  
H71 C95   N94    SING N N 6  
H71 C95   H95    SING N N 7  
H71 C97   H971   SING N N 8  
H71 C97   H972   SING N N 9  
H71 C97   H973   SING N N 10 
H71 N94   C93    SING N N 11 
H71 N94   HN94   SING N N 12 
H71 C93   C92    SING N N 13 
H71 C93   H931   SING N N 14 
H71 C93   H932   SING N N 15 
H71 C92   C91    SING N N 16 
H71 C92   H921   SING N N 17 
H71 C92   H922   SING N N 18 
H71 C91   N9     SING N N 19 
H71 C91   H911   SING N N 20 
H71 C91   H912   SING N N 21 
H71 N9    C4     SING Y N 22 
H71 N9    C8     SING Y N 23 
H71 C4    N3     DOUB Y N 24 
H71 C4    C5     SING Y N 25 
H71 N3    C2     SING Y N 26 
H71 C2    N1     DOUB Y N 27 
H71 C2    H2     SING N N 28 
H71 N1    C6     SING Y N 29 
H71 C6    N6     SING N N 30 
H71 C6    C5     DOUB Y N 31 
H71 N6    HN61   SING N N 32 
H71 N6    HN62   SING N N 33 
H71 C5    N7     SING Y N 34 
H71 N7    C8     DOUB Y N 35 
H71 C8    S      SING N N 36 
H71 S     "C1'"  SING N N 37 
H71 "C1'" "C6'"  SING Y N 38 
H71 "C1'" "C2'"  DOUB Y N 39 
H71 "C6'" "C5'"  DOUB Y N 40 
H71 "C6'" "H6'"  SING N N 41 
H71 "C5'" "O3'"  SING N N 42 
H71 "C5'" "C4'"  SING Y N 43 
H71 "O3'" "C'2"  SING N N 44 
H71 "C'2" "O1'"  SING N N 45 
H71 "C'2" "H'21" SING N N 46 
H71 "C'2" "H'22" SING N N 47 
H71 "O1'" "C4'"  SING N N 48 
H71 "C4'" "C3'"  DOUB Y N 49 
H71 "C3'" "C2'"  SING Y N 50 
H71 "C3'" "H3'"  SING N N 51 
H71 "C2'" I      SING N N 52 
# 
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 
H71 SMILES           ACDLabs              10.04 Ic3cc4OCOc4cc3Sc1nc2c(ncnc2n1CCCNC(C)C)N                                                                                                                     
H71 InChI            InChI                1.02b InChI=1/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)/f/h20H2 
H71 InChIKey         InChI                1.02b SUPVGFZUWFMATN-HPHMPNDVCR                                                                                                                                    
H71 SMILES_CANONICAL CACTVS               3.341 CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc4c(N)ncnc14                                                                                                                   
H71 SMILES           CACTVS               3.341 CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc4c(N)ncnc14                                                                                                                   
H71 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)OCO4                                                                                                                 
H71 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(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 
H71 "SYSTEMATIC NAME" ACDLabs              10.04 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine 
H71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine         
# 
