data_2BP # _chem_comp.id 2BP _chem_comp.name 9H-purin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H5 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-AMINOPURINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-05 _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 135.127 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BP _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 3G4M _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 2BP N9 N9 N 0 1 Y N N 72.823 11.679 6.025 1.723 1.267 -0.000 N9 2BP 1 2BP C8 C8 C 0 1 Y N N 73.008 10.896 4.912 2.679 0.294 -0.000 C8 2BP 2 2BP N7 N7 N 0 1 Y N N 73.584 9.769 5.245 2.120 -0.880 0.000 N7 2BP 3 2BP C5 C5 C 0 1 Y N N 73.803 9.757 6.584 0.770 -0.739 0.000 C5 2BP 4 2BP C6 C6 C 0 1 Y N N 74.381 8.821 7.501 -0.308 -1.625 0.000 C6 2BP 5 2BP N1 N1 N 0 1 Y N N 74.440 9.148 8.835 -1.535 -1.132 -0.000 N1 2BP 6 2BP C2 C2 C 0 1 Y N N 73.951 10.360 9.283 -1.751 0.178 -0.000 C2 2BP 7 2BP N2 N2 N 0 1 N N N 74.023 10.661 10.618 -3.056 0.642 0.000 N2 2BP 8 2BP N3 N3 N 0 1 Y N N 73.409 11.245 8.438 -0.760 1.056 -0.000 N3 2BP 9 2BP C4 C4 C 0 1 Y N N 73.317 10.986 7.104 0.501 0.644 -0.000 C4 2BP 10 2BP H8 H8 H 0 1 N N N 72.720 11.170 3.908 3.744 0.473 -0.000 H8 2BP 11 2BP H6 H6 H 0 1 N N N 74.764 7.874 7.150 -0.144 -2.692 -0.000 H6 2BP 12 2BP HN2 HN2 H 0 1 N N N 74.041 9.815 11.151 -3.795 0.012 0.001 HN2 2BP 13 2BP HN2A HN2A H 0 0 N N N 74.856 11.185 10.797 -3.232 1.595 0.000 HN2A 2BP 14 2BP HN9 HN9 H 0 1 N N N 72.405 12.587 6.046 1.879 2.225 0.003 HN9 2BP 15 # # 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 2BP C8 N9 SING Y N 1 2BP N9 C4 SING Y N 2 2BP C8 N7 DOUB Y N 3 2BP C8 H8 SING N N 4 2BP N7 C5 SING Y N 5 2BP C5 C4 DOUB Y N 6 2BP C5 C6 SING Y N 7 2BP C6 N1 DOUB Y N 8 2BP C6 H6 SING N N 9 2BP N1 C2 SING Y N 10 2BP N3 C2 DOUB Y N 11 2BP C2 N2 SING N N 12 2BP N2 HN2 SING N N 13 2BP N2 HN2A SING N N 14 2BP C4 N3 SING Y N 15 2BP N9 HN9 SING N N 16 # # 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 2BP SMILES ACDLabs 10.04 n1cc2ncnc2nc1N 2BP SMILES_CANONICAL CACTVS 3.341 Nc1ncc2nc[nH]c2n1 2BP SMILES CACTVS 3.341 Nc1ncc2nc[nH]c2n1 2BP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c2c([nH]cn2)nc(n1)N" 2BP SMILES "OpenEye OEToolkits" 1.5.0 "c1c2c([nH]cn2)nc(n1)N" 2BP InChI InChI 1.03 "InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)" 2BP InChIKey InChI 1.03 MWBWWFOAEOYUST-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 2BP "SYSTEMATIC NAME" ACDLabs 10.04 9H-purin-2-amine 2BP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 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 2BP "Create component" 2009-02-05 RCSB 2BP "Modify aromatic_flag" 2011-06-04 RCSB 2BP "Modify descriptor" 2011-06-04 RCSB 2BP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2BP _pdbx_chem_comp_synonyms.name 2-AMINOPURINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##