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 2011-06-04 _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 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" H71 InChI InChI 1.03 "InChI=1S/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)" H71 InChIKey InChI 1.03 SUPVGFZUWFMATN-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H71 "Create component" 2006-02-10 RCSB H71 "Modify descriptor" 2011-06-04 RCSB #