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 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 512.320 _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 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" DZ8 InChI InChI 1.03 "InChI=1S/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)" DZ8 InChIKey InChI 1.03 JPPCGDGMQGJGQK-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZ8 "Create component" 2006-06-05 RCSB DZ8 "Modify descriptor" 2011-06-04 RCSB #