data_OBG # _chem_comp.id OBG _chem_comp.name "6-(benzyloxy)-9H-purin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms o6-benzylguanine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-06 _chem_comp.pdbx_modified_date 2021-03-01 _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 241.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OBG _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 3KZZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 OBG C1 C1 C 0 1 Y N N -13.831 -27.016 3.647 -2.571 -1.724 0.002 C1 OBG 1 OBG N1 N1 N 0 1 N N N -12.791 -27.202 2.811 -2.938 -3.060 0.000 N1 OBG 2 OBG O1 O1 O 0 1 N N N -17.290 -26.113 3.104 0.440 0.157 0.001 O1 OBG 3 OBG C2 C2 C 0 1 Y N N -16.132 -26.445 3.756 -0.879 -0.149 0.002 C2 OBG 4 OBG N2 N2 N 0 1 Y N N -15.009 -26.653 3.060 -1.281 -1.413 0.001 N2 OBG 5 OBG C3 C3 C 0 1 N N N -17.338 -25.791 1.703 1.360 -0.937 -0.000 C3 OBG 6 OBG N3 N3 N 0 1 Y N N -16.893 -26.513 6.283 -1.810 2.220 0.005 N3 OBG 7 OBG C4 C4 C 0 1 Y N N -18.768 -25.848 1.176 2.771 -0.407 -0.000 C4 OBG 8 OBG N4 N4 N 0 1 Y N N -14.857 -27.089 7.116 -3.921 1.660 -0.005 N4 OBG 9 OBG C5 C5 C 0 1 Y N N -19.280 -27.040 0.643 3.418 -0.165 1.197 C5 OBG 10 OBG N5 N5 N 0 1 Y N N -13.667 -27.183 4.994 -3.519 -0.801 -0.002 N5 OBG 11 OBG C6 C6 C 0 1 Y N N -20.587 -27.111 0.123 4.713 0.322 1.196 C6 OBG 12 OBG C7 C7 C 0 1 Y N N -21.387 -25.966 0.157 5.359 0.566 -0.001 C7 OBG 13 OBG C8 C8 C 0 1 Y N N -20.878 -24.772 0.694 4.712 0.323 -1.198 C8 OBG 14 OBG C9 C9 C 0 1 Y N N -19.570 -24.699 1.188 3.419 -0.168 -1.198 C9 OBG 15 OBG C10 C10 C 0 1 Y N N -16.057 -26.608 5.231 -1.850 0.864 0.004 C10 OBG 16 OBG C11 C11 C 0 1 Y N N -16.162 -26.787 7.404 -3.024 2.688 -0.002 C11 OBG 17 OBG C12 C12 C 0 1 Y N N -14.743 -26.983 5.787 -3.204 0.490 -0.001 C12 OBG 18 OBG HN1 HN1 H 0 1 N N N -13.085 -27.033 1.870 -2.256 -3.750 -0.001 HN1 OBG 19 OBG HN1A HN1A H 0 0 N N N -12.055 -26.569 3.049 -3.876 -3.305 0.001 HN1A OBG 20 OBG H3 H3 H 0 1 N N N -16.944 -24.775 1.557 1.201 -1.546 0.889 H3 OBG 21 OBG H3A H3A H 0 1 N N N -16.724 -26.516 1.149 1.200 -1.545 -0.891 H3A OBG 22 OBG HN4 HN4 H 0 1 N N N -14.138 -27.337 7.765 -4.887 1.742 -0.008 HN4 OBG 23 OBG H5 H5 H 0 1 N N N -18.658 -27.923 0.631 2.913 -0.355 2.132 H5 OBG 24 OBG H6 H6 H 0 1 N N N -20.964 -28.033 -0.294 5.218 0.511 2.132 H6 OBG 25 OBG H7 H7 H 0 1 N N N -22.395 -25.999 -0.229 6.370 0.946 -0.001 H7 OBG 26 OBG H8 H8 H 0 1 N N N -21.507 -23.895 0.726 5.217 0.514 -2.133 H8 OBG 27 OBG H9 H9 H 0 1 N N N -19.183 -23.767 1.574 2.915 -0.361 -2.133 H9 OBG 28 OBG H11 H11 H 0 1 N N N -16.567 -26.768 8.405 -3.283 3.737 -0.002 H11 OBG 29 # # 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 OBG C1 N1 SING N N 1 OBG C1 N2 DOUB Y N 2 OBG C1 N5 SING Y N 3 OBG O1 C2 SING N N 4 OBG O1 C3 SING N N 5 OBG C2 N2 SING Y N 6 OBG C2 C10 DOUB Y N 7 OBG C3 C4 SING N N 8 OBG N3 C10 SING Y N 9 OBG N3 C11 DOUB Y N 10 OBG C4 C5 DOUB Y N 11 OBG C4 C9 SING Y N 12 OBG N4 C11 SING Y N 13 OBG N4 C12 SING Y N 14 OBG C5 C6 SING Y N 15 OBG N5 C12 DOUB Y N 16 OBG C6 C7 DOUB Y N 17 OBG C7 C8 SING Y N 18 OBG C8 C9 DOUB Y N 19 OBG C10 C12 SING Y N 20 OBG N1 HN1 SING N N 21 OBG N1 HN1A SING N N 22 OBG C3 H3 SING N N 23 OBG C3 H3A SING N N 24 OBG N4 HN4 SING N N 25 OBG C5 H5 SING N N 26 OBG C6 H6 SING N N 27 OBG C7 H7 SING N N 28 OBG C8 H8 SING N N 29 OBG C9 H9 SING N N 30 OBG C11 H11 SING N N 31 # # 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 OBG SMILES_CANONICAL CACTVS 3.352 "Nc1nc2[nH]cnc2c(OCc3ccccc3)n1" OBG SMILES CACTVS 3.352 "Nc1nc2[nH]cnc2c(OCc3ccccc3)n1" OBG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COc2c3c([nH]cn3)nc(n2)N" OBG SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COc2c3c([nH]cn3)nc(n2)N" OBG InChI InChI 1.03 "InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)" OBG InChIKey InChI 1.03 KRWMERLEINMZFT-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id OBG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier 6-phenylmethoxy-9H-purin-2-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 OBG "Create component" 2010-01-06 PDBJ OBG "Modify aromatic_flag" 2011-06-04 RCSB OBG "Modify descriptor" 2011-06-04 RCSB OBG "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OBG _pdbx_chem_comp_synonyms.name o6-benzylguanine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##