data_BGR # _chem_comp.id BGR _chem_comp.name "[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 B N5 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2011-04-13 _chem_comp.pdbx_modified_date 2011-06-24 _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 344.049 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BGR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2LAR _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 BGR P P P 0 1 N N N 16.597 25.348 35.959 -5.101 -0.837 0.335 P BGR 1 BGR N1 N1 N 0 1 N N N 18.486 22.093 26.620 5.580 -0.468 0.342 N1 BGR 2 BGR C2 C2 C 0 1 N N N 17.678 23.170 26.496 4.966 0.586 0.950 C2 BGR 3 BGR N2 N2 N 0 1 N N N 17.308 23.499 25.286 5.724 1.471 1.676 N2 BGR 4 BGR N3 N3 N 0 1 N N N 17.184 23.860 27.519 3.669 0.780 0.862 N3 BGR 5 BGR C4 C4 C 0 1 Y N N 17.546 23.323 28.728 2.891 -0.056 0.165 C4 BGR 6 BGR C5 C5 C 0 1 Y N N 18.335 22.218 28.973 3.462 -1.158 -0.483 C5 BGR 7 BGR C6 C6 C 0 1 N N N 18.889 21.550 27.824 4.859 -1.354 -0.380 C6 BGR 8 BGR O6 O6 O 0 1 N N N 19.639 20.577 27.764 5.399 -2.300 -0.928 O6 BGR 9 BGR N7 N7 N 0 1 Y N N 18.381 21.940 30.358 2.458 -1.825 -1.103 N7 BGR 10 BGR C8 C8 C 0 1 Y N N 17.639 22.888 30.877 1.332 -1.213 -0.879 C8 BGR 11 BGR N9 N9 N 0 1 Y N N 17.157 23.767 29.961 1.549 -0.114 -0.100 N9 BGR 12 BGR BP BP B -1 1 N N N 15.672 26.919 36.635 -6.488 0.417 0.136 BP BGR 13 BGR "C1'" "C1'" C 0 1 N N R 16.278 24.891 30.248 0.533 0.832 0.368 "C1'" BGR 14 BGR "C2'" "C2'" C 0 1 N N N 14.851 24.393 30.491 0.458 2.037 -0.590 "C2'" BGR 15 BGR "C3'" "C3'" C 0 1 N N S 14.431 24.939 31.849 -1.011 2.041 -1.080 "C3'" BGR 16 BGR "O3'" "O3'" O 0 1 N N N 13.199 25.656 31.732 -1.525 3.373 -1.139 "O3'" BGR 17 BGR "C4'" "C4'" C 0 1 N N R 15.587 25.887 32.155 -1.724 1.221 0.024 "C4'" BGR 18 BGR "O4'" "O4'" O 0 1 N N N 16.734 25.468 31.455 -0.760 0.202 0.363 "O4'" BGR 19 BGR "C5'" "C5'" C 0 1 N N N 15.842 26.244 33.615 -3.008 0.589 -0.518 "C5'" BGR 20 BGR "O5'" "O5'" O 0 1 N N N 16.189 25.134 34.423 -3.704 -0.063 0.545 "O5'" BGR 21 BGR OP1 OP1 O 0 1 N N N 16.364 24.032 36.622 -5.019 -1.680 -0.879 OP1 BGR 22 BGR OP2 OP2 O 0 1 N N N 18.297 25.599 36.039 -5.397 -1.766 1.615 OP2 BGR 23 BGR HN1 HN1 H 0 1 N N N 18.815 21.659 25.781 6.540 -0.579 0.423 HN1 BGR 24 BGR H8 H8 H 0 1 N N N 17.431 22.963 31.934 0.369 -1.528 -1.254 H8 BGR 25 BGR H1BP H1BP H 0 0 N N N 15.967 27.093 37.785 -6.265 1.115 -0.827 H1BP BGR 26 BGR H2BP H2BP H 0 0 N N N 15.991 27.879 35.990 -7.537 -0.165 -0.023 H2BP BGR 27 BGR H3BP H3BP H 0 0 N N N 14.487 26.754 36.547 -6.554 1.106 1.128 H3BP BGR 28 BGR "H1'" "H1'" H 0 1 N N N 16.284 25.601 29.408 0.778 1.172 1.374 "H1'" BGR 29 BGR "H2'" "H2'" H 0 1 N N N 14.176 24.758 29.703 0.685 2.961 -0.059 "H2'" BGR 30 BGR "H2'A" "H2'A" H 0 0 N N N 14.821 23.293 30.492 1.140 1.900 -1.429 "H2'A" BGR 31 BGR HN2 HN2 H 0 1 N N N 16.668 24.254 25.147 6.682 1.341 1.750 HN2 BGR 32 BGR HN2A HN2A H 0 0 N N N 17.665 22.995 24.500 5.301 2.226 2.114 HN2A BGR 33 BGR "H3'" "H3'" H 0 1 N N N 14.259 24.175 32.622 -1.099 1.549 -2.049 "H3'" BGR 34 BGR "H4'" "H4'" H 0 1 N N N 15.264 26.870 31.782 -1.940 1.848 0.889 "H4'" BGR 35 BGR "H5'" "H5'" H 0 1 N N N 16.673 26.964 33.650 -3.642 1.365 -0.947 "H5'" BGR 36 BGR "H5'A" "H5'A" H 0 0 N N N 14.922 26.688 34.023 -2.756 -0.140 -1.288 "H5'A" BGR 37 BGR H15 H15 H 0 1 N N N 12.946 25.992 32.584 -1.050 3.951 -1.752 H15 BGR 38 BGR H16 H16 H 0 1 N N N 18.706 24.862 36.477 -5.464 -1.279 2.448 H16 BGR 39 # 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 BGR P BP SING N N 1 BGR P "O5'" SING N N 2 BGR P OP1 DOUB N N 3 BGR P OP2 SING N N 4 BGR N1 C2 SING N N 5 BGR N1 C6 SING N N 6 BGR N1 HN1 SING N N 7 BGR C2 N2 SING N N 8 BGR C2 N3 DOUB N N 9 BGR N2 HN2 SING N N 10 BGR N2 HN2A SING N N 11 BGR N3 C4 SING N N 12 BGR C4 C5 DOUB Y N 13 BGR C4 N9 SING Y N 14 BGR C5 C6 SING N N 15 BGR C5 N7 SING Y N 16 BGR C6 O6 DOUB N N 17 BGR N7 C8 DOUB Y N 18 BGR C8 N9 SING Y N 19 BGR C8 H8 SING N N 20 BGR N9 "C1'" SING N N 21 BGR BP H1BP SING N N 22 BGR BP H2BP SING N N 23 BGR BP H3BP SING N N 24 BGR "C1'" "C2'" SING N N 25 BGR "C1'" "O4'" SING N N 26 BGR "C1'" "H1'" SING N N 27 BGR "C2'" "C3'" SING N N 28 BGR "C2'" "H2'" SING N N 29 BGR "C2'" "H2'A" SING N N 30 BGR "C3'" "O3'" SING N N 31 BGR "C3'" "C4'" SING N N 32 BGR "C3'" "H3'" SING N N 33 BGR "C4'" "O4'" SING N N 34 BGR "C4'" "C5'" SING N N 35 BGR "C4'" "H4'" SING N N 36 BGR "C5'" "O5'" SING N N 37 BGR "C5'" "H5'" SING N N 38 BGR "C5'" "H5'A" SING N N 39 BGR "O3'" H15 SING N N 40 BGR OP2 H16 SING N N 41 # 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 BGR SMILES_CANONICAL CACTVS 3.370 "[BH3-][P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N" BGR SMILES CACTVS 3.370 "[BH3-][P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N" BGR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[BH3-]P(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O" BGR SMILES "OpenEye OEToolkits" 1.7.0 "[BH3-]P(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O" BGR InChI InChI 1.03 "InChI=1S/C10H16BN5O6P/c11-23(19,20)21-2-5-4(17)1-6(22-5)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,11H3,(H,19,20)(H3,12,14,15,18)/q-1/t4-,5+,6+/m0/s1" BGR InChIKey InChI 1.03 OGYNVDIIXYYPGI-KVQBGUIXSA-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 BGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BGR "Create component" 2011-04-13 RCSB BGR "Modify descriptor" 2011-06-04 RCSB #