data_ANZ # _chem_comp.id ANZ _chem_comp.name ;[(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 B F N5 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2007-05-14 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 480.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ANZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 ANZ CB CB C 0 1 N N N 56.916 -26.123 28.067 3.336 -2.063 2.250 CB ANZ 1 ANZ CG CG C 0 1 Y N N 56.370 -26.392 26.680 4.009 -2.184 0.903 CG ANZ 2 ANZ CD1 CD1 C 0 1 Y N N 57.036 -27.088 25.672 5.181 -2.768 0.477 CD1 ANZ 3 ANZ CD2 CD2 C 0 1 Y N N 55.077 -25.927 26.534 3.182 -1.538 -0.007 CD2 ANZ 4 ANZ CE1 CE1 C 0 1 Y N N 56.382 -27.261 24.434 5.533 -2.711 -0.863 CE1 ANZ 5 ANZ CE2 CE2 C 0 1 Y N N 54.422 -26.084 25.298 3.531 -1.480 -1.339 CE2 ANZ 6 ANZ CZ CZ C 0 1 Y N N 55.078 -26.769 24.259 4.707 -2.067 -1.769 CZ ANZ 7 ANZ P P P 0 1 N N N 48.032 -23.478 29.365 -4.877 -2.872 -0.364 P ANZ 8 ANZ O1P O1P O 0 1 N N N 47.769 -22.866 27.991 -4.543 -4.435 -0.164 O1P ANZ 9 ANZ O2P O2P O 0 1 N N N 47.371 -24.853 29.487 -5.801 -2.684 -1.670 O2P ANZ 10 ANZ O3P O3P O 0 1 N N N 47.915 -22.474 30.503 -5.596 -2.365 0.826 O3P ANZ 11 ANZ N9 N9 N 0 1 Y N N 51.941 -21.375 29.141 -0.860 2.461 0.006 N9 ANZ 12 ANZ C8 C8 C 0 1 Y N N 51.711 -21.699 30.443 -1.964 2.945 0.643 C8 ANZ 13 ANZ N7 N7 N 0 1 Y N N 51.333 -20.590 31.117 -1.908 4.243 0.708 N7 ANZ 14 ANZ C5 C5 C 0 1 Y N N 51.333 -19.584 30.219 -0.767 4.675 0.117 C5 ANZ 15 ANZ C6 C6 C 0 1 Y N N 51.042 -18.239 30.334 -0.187 5.934 -0.107 C6 ANZ 16 ANZ N6 N6 N 0 1 N N N 50.681 -17.786 31.560 -0.815 7.091 0.320 N6 ANZ 17 ANZ N1 N1 N 0 1 Y N N 51.134 -17.422 29.239 0.981 5.989 -0.740 N1 ANZ 18 ANZ C2 C2 C 0 1 Y N N 51.518 -17.934 28.033 1.588 4.891 -1.152 C2 ANZ 19 ANZ N3 N3 N 0 1 Y N N 51.802 -19.246 27.894 1.082 3.691 -0.963 N3 ANZ 20 ANZ C4 C4 C 0 1 Y N N 51.709 -20.080 28.974 -0.082 3.537 -0.340 C4 ANZ 21 ANZ "O5'" O5* O 0 1 N N N 49.614 -23.859 29.273 -3.506 -2.051 -0.554 "O5'" ANZ 22 ANZ "C5'" C5* C 0 1 N N N 50.052 -24.748 28.244 -2.520 -1.933 0.474 "C5'" ANZ 23 ANZ "C4'" C4* C 0 1 N N R 51.430 -24.353 27.745 -1.349 -1.090 -0.036 "C4'" ANZ 24 ANZ "O4'" O4* O 0 1 N N N 51.395 -22.961 27.379 -1.772 0.271 -0.262 "O4'" ANZ 25 ANZ "C3'" C3* C 0 1 N N S 52.507 -24.565 28.808 -0.250 -0.991 1.043 "C3'" ANZ 26 ANZ "O3'" O3* O 0 1 N N N 53.348 -25.660 28.516 0.873 -1.801 0.631 "O3'" ANZ 27 ANZ "C2'" C2* C 0 1 N N R 53.337 -23.314 28.641 0.289 0.463 0.892 "C2'" ANZ 28 ANZ "O2'" O2* O 0 1 N N N 54.365 -23.685 27.731 1.638 0.265 0.415 "O2'" ANZ 29 ANZ "C1'" C1* C 0 1 N N R 52.418 -22.258 28.052 -0.558 1.052 -0.256 "C1'" ANZ 30 ANZ F F F 0 1 N N N 57.030 -27.945 23.467 6.682 -3.283 -1.284 F ANZ 31 ANZ O1 O1 O 0 1 N N N 55.798 -25.420 28.664 2.363 -1.010 2.129 O1 ANZ 32 ANZ B B B -1 1 N N N 54.550 -25.184 27.739 1.976 -1.003 0.815 B ANZ 33 ANZ HBC1 1HBC H 0 0 N N N 57.169 -27.047 28.607 2.843 -3.001 2.506 HBC1 ANZ 34 ANZ HBC2 2HBC H 0 0 N N N 57.863 -25.563 28.081 4.072 -1.808 3.013 HBC2 ANZ 35 ANZ HD1 HD1 H 0 1 N N N 58.027 -27.485 25.835 5.825 -3.269 1.184 HD1 ANZ 36 ANZ HE2 HE2 H 0 1 N N N 53.430 -25.684 25.149 2.887 -0.978 -2.046 HE2 ANZ 37 ANZ HZ HZ H 0 1 N N N 54.573 -26.918 23.316 4.982 -2.023 -2.813 HZ ANZ 38 ANZ H1P H1P H 0 1 N N N 47.714 -21.921 28.070 -4.072 -4.834 -0.907 H1P ANZ 39 ANZ H2P H2P H 0 1 N N N 47.234 -25.217 28.620 -6.645 -3.153 -1.625 H2P ANZ 40 ANZ H8 H8 H 0 1 N N N 51.814 -22.686 30.870 -2.767 2.339 1.037 H8 ANZ 41 ANZ "H1'" H1* H 0 1 N N N 52.911 -21.591 27.330 -0.035 0.948 -1.206 "H1'" ANZ 42 ANZ H6N1 1H6N H 0 0 N N N 50.592 -18.559 32.189 -1.667 7.037 0.781 H6N1 ANZ 43 ANZ H6N2 2H6N H 0 0 N N N 51.379 -17.157 31.902 -0.404 7.954 0.159 H6N2 ANZ 44 ANZ H2 H2 H 0 1 N N N 51.596 -17.279 27.178 2.536 4.982 -1.662 H2 ANZ 45 ANZ "H5'1" 1H5* H 0 0 N N N 50.095 -25.771 28.647 -2.961 -1.452 1.347 "H5'1" ANZ 46 ANZ "H5'2" 2H5* H 0 0 N N N 49.343 -24.696 27.405 -2.161 -2.925 0.749 "H5'2" ANZ 47 ANZ "H4'" H4* H 0 1 N N N 51.684 -24.988 26.884 -0.945 -1.519 -0.953 "H4'" ANZ 48 ANZ "H3'" H3* H 0 1 N N N 52.075 -24.752 29.802 -0.608 -1.231 2.044 "H3'" ANZ 49 ANZ "H2'" H2* H 0 1 N N N 53.774 -22.916 29.569 0.241 1.040 1.816 "H2'" ANZ 50 # 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 ANZ CB CG SING N N 1 ANZ CG CD1 SING Y N 2 ANZ CG CD2 DOUB Y N 3 ANZ CD1 CE1 DOUB Y N 4 ANZ CD2 CE2 SING Y N 5 ANZ CE1 CZ SING Y N 6 ANZ CE2 CZ DOUB Y N 7 ANZ P O1P SING N N 8 ANZ P O2P SING N N 9 ANZ P O3P DOUB N N 10 ANZ N9 C8 SING Y N 11 ANZ C8 N7 DOUB Y N 12 ANZ N7 C5 SING Y N 13 ANZ C5 C6 DOUB Y N 14 ANZ C6 N6 SING N N 15 ANZ C6 N1 SING Y N 16 ANZ N1 C2 DOUB Y N 17 ANZ C2 N3 SING Y N 18 ANZ N9 C4 SING Y N 19 ANZ C5 C4 SING Y N 20 ANZ N3 C4 DOUB Y N 21 ANZ P "O5'" SING N N 22 ANZ "O5'" "C5'" SING N N 23 ANZ "C5'" "C4'" SING N N 24 ANZ "C4'" "O4'" SING N N 25 ANZ "C4'" "C3'" SING N N 26 ANZ "C3'" "O3'" SING N N 27 ANZ "C3'" "C2'" SING N N 28 ANZ "C2'" "O2'" SING N N 29 ANZ N9 "C1'" SING N N 30 ANZ "O4'" "C1'" SING N N 31 ANZ "C2'" "C1'" SING N N 32 ANZ CE1 F SING N N 33 ANZ CB O1 SING N N 34 ANZ CD2 B SING N N 35 ANZ "O3'" B SING N N 36 ANZ "O2'" B SING N N 37 ANZ O1 B SING N N 38 ANZ CB HBC1 SING N N 39 ANZ CB HBC2 SING N N 40 ANZ CD1 HD1 SING N N 41 ANZ CE2 HE2 SING N N 42 ANZ CZ HZ SING N N 43 ANZ O1P H1P SING N N 44 ANZ O2P H2P SING N N 45 ANZ C8 H8 SING N N 46 ANZ "C1'" "H1'" SING N N 47 ANZ N6 H6N1 SING N N 48 ANZ N6 H6N2 SING N N 49 ANZ C2 H2 SING N N 50 ANZ "C5'" "H5'1" SING N N 51 ANZ "C5'" "H5'2" SING N N 52 ANZ "C4'" "H4'" SING N N 53 ANZ "C3'" "H3'" SING N N 54 ANZ "C2'" "H2'" SING N N 55 # 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 ANZ SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6cc(F)ccc56)O[C@@H]34" ANZ SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cc(F)ccc56)O[CH]34" ANZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[B@@-]12(c3ccc(cc3CO1)F)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O" ANZ SMILES "OpenEye OEToolkits" 1.5.0 "[B-]12(c3ccc(cc3CO1)F)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O" ANZ InChI InChI 1.03 "InChI=1S/C17H17BFN5O8P/c19-9-1-2-10-8(3-9)4-28-18(10)31-13-11(5-29-33(25,26)27)30-17(14(13)32-18)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17H,4-5H2,(H2,20,21,22)(H2,25,26,27)/q-1/t11-,13-,14-,17-,18+/m1/s1" ANZ InChIKey InChI 1.03 ZLSXXTYLUMEAGG-LBTDBDNISA-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 ANZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;[(1S,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-3'-fluoro-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ANZ "Create component" 2007-05-14 RCSB ANZ "Modify aromatic_flag" 2011-06-04 RCSB ANZ "Modify descriptor" 2011-06-04 RCSB #