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 
# 
