data_JP2 # _chem_comp.id JP2 _chem_comp.name "2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-14 _chem_comp.pdbx_modified_date 2011-06-17 _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 207.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JP2 _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 3PX8 _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 JP2 C1 C1 C 0 1 N N N 2.717 3.347 8.428 2.640 1.078 -0.000 C1 JP2 1 JP2 N1 N1 N 0 1 N N N 3.787 3.033 9.181 3.604 2.046 0.007 N1 JP2 2 JP2 O1 O1 O 0 1 N N N -0.726 3.160 8.476 2.494 -2.347 -0.001 O1 JP2 3 JP2 C2 C2 C 0 1 N N N 0.481 3.413 8.115 2.126 -1.185 -0.003 C2 JP2 4 JP2 N2 N2 N 0 1 N N N 1.488 3.059 8.893 3.017 -0.184 0.002 N2 JP2 5 JP2 O2 O2 O 0 1 N N N 2.627 6.730 3.223 -3.666 1.602 -0.001 O2 JP2 6 JP2 C3 C3 C 0 1 Y N N 0.612 4.140 6.876 0.686 -0.845 -0.002 C3 JP2 7 JP2 N3 N3 N 0 1 N N N 2.962 3.992 7.264 1.336 1.462 -0.004 N3 JP2 8 JP2 O3 O3 O 0 1 N N N 0.480 6.992 2.864 -4.173 -0.558 0.004 O3 JP2 9 JP2 C4 C4 C 0 1 Y N N 1.946 4.435 6.446 0.329 0.518 -0.005 C4 JP2 10 JP2 N4 N4 N 0 1 Y N N 2.243 5.169 5.363 -0.947 0.864 -0.004 N4 JP2 11 JP2 C5 C5 C 0 1 Y N N 1.165 5.657 4.657 -1.883 -0.080 -0.001 C5 JP2 12 JP2 N5 N5 N 0 1 Y N N -0.456 4.501 6.061 -0.251 -1.781 0.002 N5 JP2 13 JP2 C6 C6 C 0 1 Y N N -0.206 5.273 4.993 -1.523 -1.431 0.002 C6 JP2 14 JP2 C7 C7 C 0 1 N N N 1.412 6.479 3.498 -3.315 0.302 0.001 C7 JP2 15 JP2 HN1 HN1 H 0 1 N N N 3.661 2.593 10.070 4.541 1.796 0.013 HN1 JP2 16 JP2 HN1A HN1A H 0 0 N N N 4.708 3.240 8.851 3.351 2.982 0.005 HN1A JP2 17 JP2 HO2 HO2 H 0 1 N N N 2.668 7.339 2.495 -4.612 1.801 -0.000 HO2 JP2 18 JP2 HN3 HN3 H 0 1 N N N 3.910 4.152 6.989 1.112 2.406 -0.005 HN3 JP2 19 JP2 H6 H6 H 0 1 N N N -1.024 5.614 4.376 -2.290 -2.191 0.005 H6 JP2 20 # 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 JP2 N3 C1 SING N N 1 JP2 C1 N2 DOUB N N 2 JP2 C1 N1 SING N N 3 JP2 N1 HN1 SING N N 4 JP2 N1 HN1A SING N N 5 JP2 C2 O1 DOUB N N 6 JP2 C3 C2 SING N N 7 JP2 C2 N2 SING N N 8 JP2 O2 C7 SING N N 9 JP2 O2 HO2 SING N N 10 JP2 N5 C3 DOUB Y N 11 JP2 C4 C3 SING Y N 12 JP2 C4 N3 SING N N 13 JP2 N3 HN3 SING N N 14 JP2 O3 C7 DOUB N N 15 JP2 N4 C4 DOUB Y N 16 JP2 C5 N4 SING Y N 17 JP2 C7 C5 SING N N 18 JP2 C5 C6 DOUB Y N 19 JP2 C6 N5 SING Y N 20 JP2 C6 H6 SING N N 21 # 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 JP2 SMILES ACDLabs 12.01 "O=C(O)c1nc2c(nc1)C(=O)N=C(N)N2" JP2 SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)c2ncc(nc2N1)C(O)=O" JP2 SMILES CACTVS 3.370 "NC1=NC(=O)c2ncc(nc2N1)C(O)=O" JP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(nc2c(n1)C(=O)N=C(N2)N)C(=O)O" JP2 SMILES "OpenEye OEToolkits" 1.7.0 "c1c(nc2c(n1)C(=O)N=C(N2)N)C(=O)O" JP2 InChI InChI 1.03 "InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)9-1-2(10-4)6(14)15/h1H,(H,14,15)(H3,8,10,11,12,13)" JP2 InChIKey InChI 1.03 NZLJLZVXWBEGCE-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 JP2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid" JP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-azanyl-4-oxo-1H-pteridine-7-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JP2 "Create component" 2010-12-14 RCSB JP2 "Modify aromatic_flag" 2011-06-04 RCSB JP2 "Modify descriptor" 2011-06-04 RCSB #