data_H64 # _chem_comp.id H64 _chem_comp.name "8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 Br 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 2005-06-29 _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 465.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H64 _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 1ZW9 _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 H64 C97 C97 C 0 1 N N N 47.310 37.841 -6.317 -6.200 3.361 0.894 C97 H64 1 H64 C95 C95 C 0 1 N N N 48.471 37.423 -7.224 -6.555 1.978 0.341 C95 H64 2 H64 C96 C96 C 0 1 N N N 47.983 37.133 -8.645 -7.636 2.120 -0.731 C96 H64 3 H64 N94 N94 N 0 1 N N N 49.133 36.226 -6.683 -5.357 1.365 -0.249 N94 H64 4 H64 C93 C93 C 0 1 N N N 50.067 36.613 -5.615 -4.632 0.712 0.850 C93 H64 5 H64 C92 C92 C 0 1 N N N 50.999 35.446 -5.284 -3.367 0.049 0.303 C92 H64 6 H64 C91 C91 C 0 1 N N N 52.092 35.912 -4.319 -2.612 -0.631 1.447 C91 H64 7 H64 N9 N9 N 0 1 Y N N 53.097 34.856 -4.122 -1.400 -1.266 0.923 N9 H64 8 H64 C4 C4 C 0 1 Y N N 54.173 34.674 -4.879 -1.293 -2.555 0.456 C4 H64 9 H64 N3 N3 N 0 1 Y N N 54.653 35.287 -5.973 -2.137 -3.570 0.311 N3 H64 10 H64 C2 C2 C 0 1 Y N N 55.785 34.888 -6.526 -1.728 -4.718 -0.188 C2 H64 11 H64 N1 N1 N 0 1 Y N N 56.472 33.877 -6.021 -0.480 -4.920 -0.570 N1 H64 12 H64 C6 C6 C 0 1 Y N N 56.051 33.217 -4.931 0.434 -3.960 -0.468 C6 H64 13 H64 N6 N6 N 0 1 N N N 56.759 32.198 -4.450 1.741 -4.181 -0.871 N6 H64 14 H64 C5 C5 C 0 1 Y N N 54.865 33.607 -4.319 0.045 -2.718 0.059 C5 H64 15 H64 N7 N7 N 0 1 Y N N 54.187 33.183 -3.254 0.683 -1.547 0.304 N7 H64 16 H64 C8 C8 C 0 1 Y N N 53.109 33.955 -3.144 -0.164 -0.687 0.813 C8 H64 17 H64 S S S 0 1 N N N 51.912 33.836 -1.871 0.227 0.965 1.286 S H64 18 H64 "C1'" "C1'" C 0 1 Y N N 52.225 35.293 -0.948 1.896 1.055 0.729 "C1'" H64 19 H64 "C6'" "C6'" C 0 1 Y N N 53.503 35.843 -0.914 2.939 0.974 1.643 "C6'" H64 20 H64 "C5'" "C5'" C 0 1 Y N N 53.754 36.998 -0.177 4.250 1.044 1.205 "C5'" H64 21 H64 "O3'" "O3'" O 0 1 N N N 54.884 37.721 0.041 5.434 0.991 1.883 "O3'" H64 22 H64 "C'2" "C'2" C 0 1 N N N 54.623 38.310 1.322 6.420 1.522 0.978 "C'2" H64 23 H64 "O1'" "O1'" O 0 1 N N N 53.244 38.679 1.184 5.876 1.239 -0.325 "O1'" H64 24 H64 "C4'" "C4'" C 0 1 Y N N 52.720 37.604 0.532 4.522 1.197 -0.153 "C4'" H64 25 H64 "C3'" "C3'" C 0 1 Y N N 51.442 37.055 0.502 3.479 1.277 -1.062 "C3'" H64 26 H64 "C2'" "C2'" C 0 1 Y N N 51.193 35.901 -0.237 2.170 1.202 -0.625 "C2'" H64 27 H64 BR BR BR 0 0 N N N 49.449 35.164 -0.254 0.750 1.312 -1.869 BR H64 28 H64 H971 1H97 H 0 0 N N N 46.520 37.077 -6.358 -5.830 3.991 0.085 H971 H64 29 H64 H972 2H97 H 0 0 N N N 46.906 38.805 -6.660 -7.088 3.816 1.332 H972 H64 30 H64 H973 3H97 H 0 0 N N N 47.670 37.941 -5.282 -5.429 3.260 1.658 H973 H64 31 H64 H95 H95 H 0 1 N N N 49.187 38.257 -7.260 -6.925 1.348 1.150 H95 H64 32 H64 H961 1H96 H 0 0 N N N 48.412 36.182 -8.993 -7.266 2.750 -1.540 H961 H64 33 H64 H962 2H96 H 0 0 N N N 48.301 37.945 -9.315 -7.889 1.135 -1.125 H962 H64 34 H64 H963 3H96 H 0 0 N N N 46.885 37.063 -8.649 -8.525 2.575 -0.294 H963 H64 35 H64 H94 H94 H 0 1 N N N 48.443 35.605 -6.311 -5.679 0.630 -0.861 H94 H64 36 H64 H931 1H93 H 0 0 N N N 49.494 36.883 -4.716 -4.358 1.457 1.597 H931 H64 37 H64 H932 2H93 H 0 0 N N N 50.666 37.472 -5.951 -5.270 -0.044 1.307 H932 H64 38 H64 H921 1H92 H 0 0 N N N 51.465 35.079 -6.211 -3.641 -0.695 -0.445 H921 H64 39 H64 H922 2H92 H 0 0 N N N 50.419 34.638 -4.815 -2.729 0.806 -0.155 H922 H64 40 H64 H911 1H91 H 0 0 N N N 51.631 36.147 -3.349 -2.338 0.114 2.194 H911 H64 41 H64 H912 2H91 H 0 0 N N N 52.584 36.803 -4.737 -3.250 -1.387 1.904 H912 H64 42 H64 H2 H2 H 0 1 N N N 56.155 35.396 -7.404 -2.439 -5.525 -0.288 H2 H64 43 H64 HN61 1HN6 H 0 0 N N N 57.628 32.537 -4.089 2.399 -3.473 -0.791 HN61 H64 44 H64 HN62 2HN6 H 0 0 N N N 56.937 31.540 -5.182 1.998 -5.043 -1.233 HN62 H64 45 H64 "H6'" "H6'" H 0 1 N N N 54.305 35.371 -1.462 2.727 0.856 2.695 "H6'" H64 46 H64 "H'21" "1H'2" H 0 0 N N N 55.288 39.149 1.573 6.532 2.596 1.121 "H'21" H64 47 H64 "H'22" "2H'2" H 0 0 N N N 54.785 37.602 2.148 7.376 1.015 1.112 "H'22" H64 48 H64 "H3'" "H3'" H 0 1 N N N 50.641 37.525 1.053 3.690 1.396 -2.115 "H3'" H64 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 H64 C97 C95 SING N N 1 H64 C97 H971 SING N N 2 H64 C97 H972 SING N N 3 H64 C97 H973 SING N N 4 H64 C95 C96 SING N N 5 H64 C95 N94 SING N N 6 H64 C95 H95 SING N N 7 H64 C96 H961 SING N N 8 H64 C96 H962 SING N N 9 H64 C96 H963 SING N N 10 H64 N94 C93 SING N N 11 H64 N94 H94 SING N N 12 H64 C93 C92 SING N N 13 H64 C93 H931 SING N N 14 H64 C93 H932 SING N N 15 H64 C92 C91 SING N N 16 H64 C92 H921 SING N N 17 H64 C92 H922 SING N N 18 H64 C91 N9 SING N N 19 H64 C91 H911 SING N N 20 H64 C91 H912 SING N N 21 H64 N9 C4 SING Y N 22 H64 N9 C8 SING Y N 23 H64 C4 N3 SING Y N 24 H64 C4 C5 DOUB Y N 25 H64 N3 C2 DOUB Y N 26 H64 C2 N1 SING Y N 27 H64 C2 H2 SING N N 28 H64 N1 C6 DOUB Y N 29 H64 C6 N6 SING N N 30 H64 C6 C5 SING Y N 31 H64 N6 HN61 SING N N 32 H64 N6 HN62 SING N N 33 H64 C5 N7 SING Y N 34 H64 N7 C8 DOUB Y N 35 H64 C8 S SING N N 36 H64 S "C1'" SING N N 37 H64 "C1'" "C6'" SING Y N 38 H64 "C1'" "C2'" DOUB Y N 39 H64 "C6'" "C5'" DOUB Y N 40 H64 "C6'" "H6'" SING N N 41 H64 "C5'" "O3'" SING N N 42 H64 "C5'" "C4'" SING Y N 43 H64 "O3'" "C'2" SING N N 44 H64 "C'2" "O1'" SING N N 45 H64 "C'2" "H'21" SING N N 46 H64 "C'2" "H'22" SING N N 47 H64 "O1'" "C4'" SING N N 48 H64 "C4'" "C3'" DOUB Y N 49 H64 "C3'" "C2'" SING Y N 50 H64 "C3'" "H3'" SING N N 51 H64 "C2'" BR 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 H64 SMILES ACDLabs 10.04 "Brc3c(Sc1nc2c(ncnc2n1CCCNC(C)C)N)cc4OCOc4c3" H64 SMILES_CANONICAL CACTVS 3.341 "CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14" H64 SMILES CACTVS 3.341 "CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14" H64 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4" H64 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3Br)OCO4" H64 InChI InChI 1.03 "InChI=1S/C18H21BrN6O2S/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)" H64 InChIKey InChI 1.03 MWGWLDJLENCVRQ-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 H64 "SYSTEMATIC NAME" ACDLabs 10.04 "8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine" H64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-[(6-bromo-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 H64 "Create component" 2005-06-29 RCSB H64 "Modify descriptor" 2011-06-04 RCSB #