data_PUX # _chem_comp.id PUX _chem_comp.name "8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-03-02 _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 343.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUX _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 1UYK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 PUX C18 C18 C 0 1 N N N 5.394 7.659 24.468 5.508 0.788 1.500 C18 PUX 1 PUX C17 C17 C 0 1 N N N 4.010 7.135 24.839 4.396 -0.024 0.835 C17 PUX 2 PUX C16 C16 C 0 1 N N N 3.389 7.724 26.123 3.035 0.515 1.279 C16 PUX 3 PUX C15 C15 C 0 1 N N N 3.220 9.247 26.241 1.922 -0.297 0.614 C15 PUX 4 PUX N2 N2 N 0 1 Y N N 2.093 9.890 25.550 0.619 0.219 1.038 N2 PUX 5 PUX C12 C12 C 0 1 Y N N 0.825 10.007 26.052 -0.104 -0.198 2.126 C12 PUX 6 PUX N4 N4 N 0 1 Y N N 0.314 9.540 27.257 0.079 -1.100 3.085 N4 PUX 7 PUX C14 C14 C 0 1 Y N N -0.976 9.678 27.618 -0.826 -1.272 4.028 C14 PUX 8 PUX N3 N3 N 0 1 Y N N -1.720 10.344 26.692 -1.944 -0.568 4.073 N3 PUX 9 PUX C11 C11 C 0 1 Y N N 0.006 10.676 25.121 -1.275 0.578 2.134 C11 PUX 10 PUX C13 C13 C 0 1 Y N N -1.312 10.864 25.467 -2.211 0.358 3.158 C13 PUX 11 PUX N5 N5 N 0 1 N N N -2.195 11.552 24.652 -3.384 1.090 3.214 N5 PUX 12 PUX N1 N1 N 0 1 Y N N 0.757 10.979 24.039 -1.210 1.409 1.066 N1 PUX 13 PUX C10 C10 C 0 1 Y N N 2.073 10.531 24.265 -0.099 1.200 0.421 C10 PUX 14 PUX C9 C9 C 0 1 N N N 3.306 10.745 23.283 0.330 1.934 -0.822 C9 PUX 15 PUX C1 C1 C 0 1 Y N N 4.145 11.908 23.798 -0.175 1.201 -2.037 C1 PUX 16 PUX C6 C6 C 0 1 Y N N 3.540 13.049 24.344 0.605 0.225 -2.628 C6 PUX 17 PUX C5 C5 C 0 1 Y N N 4.421 14.036 24.800 0.140 -0.453 -3.743 C5 PUX 18 PUX C2 C2 C 0 1 Y N N 5.528 11.765 23.762 -1.416 1.509 -2.562 C2 PUX 19 PUX O3 O3 O 0 1 N N N 4.173 15.273 25.369 0.700 -1.442 -4.499 O3 PUX 20 PUX C3 C3 C 0 1 Y N N 6.425 12.780 24.249 -1.884 0.839 -3.677 C3 PUX 21 PUX C4 C4 C 0 1 Y N N 5.777 13.901 24.739 -1.109 -0.142 -4.272 C4 PUX 22 PUX O1 O1 O 0 1 N N N 6.309 14.993 25.287 -1.333 -0.937 -5.359 O1 PUX 23 PUX C7 C7 C 0 1 N N N 5.356 15.899 25.817 -0.387 -2.017 -5.247 C7 PUX 24 PUX F F F 0 1 N N N -1.833 9.392 29.018 -0.603 -2.202 4.982 F PUX 25 PUX H181 1H18 H 0 0 N N N 5.843 7.233 23.540 6.478 0.403 1.184 H181 PUX 26 PUX H182 2H18 H 0 0 N N N 6.094 7.522 25.325 5.419 1.834 1.207 H182 PUX 27 PUX H183 3H18 H 0 0 N N N 5.373 8.772 24.403 5.420 0.706 2.584 H183 PUX 28 PUX H171 1H17 H 0 0 N N N 4.031 6.022 24.904 4.484 0.057 -0.247 H171 PUX 29 PUX H172 2H17 H 0 0 N N N 3.310 7.272 23.982 4.485 -1.070 1.129 H172 PUX 30 PUX H161 1H16 H 0 0 N N N 3.970 7.359 27.002 2.947 0.433 2.362 H161 PUX 31 PUX H162 2H16 H 0 0 N N N 2.400 7.239 26.298 2.946 1.561 0.985 H162 PUX 32 PUX H151 1H15 H 0 0 N N N 4.167 9.741 25.921 2.010 -0.215 -0.469 H151 PUX 33 PUX H152 2H15 H 0 0 N N N 3.185 9.523 27.321 2.011 -1.343 0.907 H152 PUX 34 PUX H5N1 1H5N H 0 0 N N N -3.172 11.691 24.909 -4.023 0.929 3.926 H5N1 PUX 35 PUX H5N2 2H5N H 0 0 N N N -1.896 11.933 23.754 -3.568 1.763 2.540 H5N2 PUX 36 PUX H9C1 1H9C H 0 0 N N N 2.988 10.885 22.223 -0.081 2.943 -0.809 H9C1 PUX 37 PUX H9C2 2H9C H 0 0 N N N 3.906 9.816 23.143 1.418 1.987 -0.856 H9C2 PUX 38 PUX H6 H6 H 0 1 N N N 2.445 13.161 24.410 1.576 -0.009 -2.219 H6 PUX 39 PUX H2 H2 H 0 1 N N N 5.954 10.837 23.344 -2.022 2.275 -2.100 H2 PUX 40 PUX H3 H3 H 0 1 N N N 7.523 12.675 24.233 -2.854 1.082 -4.085 H3 PUX 41 PUX H7C1 1H7C H 0 0 N N N 5.423 16.097 26.912 -0.825 -2.854 -4.704 H7C1 PUX 42 PUX H7C2 2H7C H 0 0 N N N 5.484 16.969 25.531 -0.048 -2.333 -6.233 H7C2 PUX 43 # 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 PUX C18 C17 SING N N 1 PUX C18 H181 SING N N 2 PUX C18 H182 SING N N 3 PUX C18 H183 SING N N 4 PUX C17 C16 SING N N 5 PUX C17 H171 SING N N 6 PUX C17 H172 SING N N 7 PUX C16 C15 SING N N 8 PUX C16 H161 SING N N 9 PUX C16 H162 SING N N 10 PUX C15 N2 SING N N 11 PUX C15 H151 SING N N 12 PUX C15 H152 SING N N 13 PUX N2 C12 SING Y N 14 PUX N2 C10 SING Y N 15 PUX C12 N4 DOUB Y N 16 PUX C12 C11 SING Y N 17 PUX N4 C14 SING Y N 18 PUX C14 N3 DOUB Y N 19 PUX C14 F SING N N 20 PUX N3 C13 SING Y N 21 PUX C11 C13 DOUB Y N 22 PUX C11 N1 SING Y N 23 PUX C13 N5 SING N N 24 PUX N5 H5N1 SING N N 25 PUX N5 H5N2 SING N N 26 PUX N1 C10 DOUB Y N 27 PUX C10 C9 SING N N 28 PUX C9 C1 SING N N 29 PUX C9 H9C1 SING N N 30 PUX C9 H9C2 SING N N 31 PUX C1 C6 DOUB Y N 32 PUX C1 C2 SING Y N 33 PUX C6 C5 SING Y N 34 PUX C6 H6 SING N N 35 PUX C5 O3 SING N N 36 PUX C5 C4 DOUB Y N 37 PUX C2 C3 DOUB Y N 38 PUX C2 H2 SING N N 39 PUX O3 C7 SING N N 40 PUX C3 C4 SING Y N 41 PUX C3 H3 SING N N 42 PUX C4 O1 SING N N 43 PUX O1 C7 SING N N 44 PUX C7 H7C1 SING N N 45 PUX C7 H7C2 SING N N 46 # 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 PUX SMILES ACDLabs 10.04 "Fc1nc2n(c(nc2c(n1)N)Cc3ccc4OCOc4c3)CCCC" PUX SMILES_CANONICAL CACTVS 3.341 "CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14" PUX SMILES CACTVS 3.341 "CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14" PUX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCn1c(nc2c1nc(nc2N)F)Cc3ccc4c(c3)OCO4" PUX SMILES "OpenEye OEToolkits" 1.5.0 "CCCCn1c(nc2c1nc(nc2N)F)Cc3ccc4c(c3)OCO4" PUX InChI InChI 1.03 "InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)" PUX InChIKey InChI 1.03 ARWHTQLGMWHTAZ-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 PUX "SYSTEMATIC NAME" ACDLabs 10.04 "8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine" PUX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-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 PUX "Create component" 2004-03-02 EBI PUX "Modify descriptor" 2011-06-04 RCSB #