data_2KA # _chem_comp.id 2KA _chem_comp.name "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-14 _chem_comp.pdbx_modified_date 2013-12-20 _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 194.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KA _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 4NJK _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 2KA O7B O7B O 0 1 N N N -11.335 82.474 24.057 -3.838 -0.221 -0.005 O7B 2KA 1 2KA C7A C7A C 0 1 N N N -10.842 83.464 23.489 -2.612 0.340 -0.002 C7A 2KA 2 2KA O7A O7A O 0 1 N N N -11.407 84.579 23.338 -2.497 1.550 0.002 O7A 2KA 3 2KA C7 C7 C 0 1 Y N N -9.421 83.336 22.995 -1.414 -0.511 -0.002 C7 2KA 4 2KA C5 C5 C 0 1 Y N N -8.355 82.449 23.428 -0.012 -0.063 0.002 C5 2KA 5 2KA C8 C8 C 0 1 Y N N -8.844 84.237 22.141 -1.378 -1.875 -0.000 C8 2KA 6 2KA N9 N9 N 0 1 Y N N -7.493 84.025 22.026 -0.086 -2.294 0.004 N9 2KA 7 2KA C4 C4 C 0 1 Y N N -7.153 82.958 22.804 0.767 -1.225 0.000 C4 2KA 8 2KA N3 N3 N 0 1 N N N -5.904 82.507 23.020 2.103 -1.114 0.002 N3 2KA 9 2KA C2 C2 C 0 1 N N N -5.792 81.519 23.895 2.689 0.062 -0.003 C2 2KA 10 2KA N2 N2 N 0 1 N N N -4.572 81.082 24.253 4.060 0.122 -0.001 N2 2KA 11 2KA N1 N1 N 0 1 N N N -6.868 80.940 24.504 1.978 1.225 -0.011 N1 2KA 12 2KA C6 C6 C 0 1 N N N -8.188 81.338 24.323 0.626 1.193 0.006 C6 2KA 13 2KA O6 O6 O 0 1 N N N -9.086 80.744 24.921 -0.024 2.225 0.007 O6 2KA 14 2KA H1 H1 H 0 1 N N N -12.209 82.686 24.363 -4.595 0.379 -0.005 H1 2KA 15 2KA H2 H2 H 0 1 N N N -9.384 85.016 21.623 -2.243 -2.521 -0.002 H2 2KA 16 2KA H3 H3 H 0 1 N N N -6.863 84.563 21.466 0.193 -3.223 0.007 H3 2KA 17 2KA H4 H4 H 0 1 N N N -3.755 81.503 23.859 4.581 -0.697 0.005 H4 2KA 18 2KA H5 H5 H 0 1 N N N -4.482 80.336 24.913 4.508 0.982 -0.004 H5 2KA 19 2KA H6 H6 H 0 1 N N N -6.694 80.175 25.124 2.443 2.076 -0.015 H6 2KA 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 2KA N9 C8 SING Y N 1 2KA N9 C4 SING Y N 2 2KA C8 C7 DOUB Y N 3 2KA C4 N3 SING N N 4 2KA C4 C5 DOUB Y N 5 2KA C7 C5 SING Y N 6 2KA C7 C7A SING N N 7 2KA N3 C2 DOUB N N 8 2KA O7A C7A DOUB N N 9 2KA C5 C6 SING N N 10 2KA C7A O7B SING N N 11 2KA C2 N2 SING N N 12 2KA C2 N1 SING N N 13 2KA C6 N1 SING N N 14 2KA C6 O6 DOUB N N 15 2KA O7B H1 SING N N 16 2KA C8 H2 SING N N 17 2KA N9 H3 SING N N 18 2KA N2 H4 SING N N 19 2KA N2 H5 SING N N 20 2KA N1 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 2KA SMILES ACDLabs 12.01 "O=C(O)c1cnc2N=C(N)NC(=O)c12" 2KA InChI InChI 1.03 "InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)" 2KA InChIKey InChI 1.03 XIUIRSLBMMTDSK-UHFFFAOYSA-N 2KA SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1" 2KA SMILES CACTVS 3.385 "NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1" 2KA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O" 2KA SMILES "OpenEye OEToolkits" 1.7.6 "c1c(c2c([nH]1)N=C(NC2=O)N)C(=O)O" # 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 2KA "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid" 2KA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-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 2KA "Create component" 2013-11-14 RCSB 2KA "Modify atom id" 2013-12-13 RCSB 2KA "Initial release" 2013-12-25 RCSB #