data_EJ5
# 
_chem_comp.id                                    EJ5 
_chem_comp.name                                  "4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)propyl]benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-19 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        289.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EJ5 
_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        3EJ5 
_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 
EJ5 CAF  CAF  C 0 1 Y N N -2.067 9.453  5.168 -2.629 1.024  -1.029 C1  EJ5 1  
EJ5 CAH  CAH  C 0 1 Y N N -1.594 10.504 5.971 -3.832 1.174  -0.371 C2  EJ5 2  
EJ5 CAR  CAR  C 0 1 Y N N -0.438 10.347 6.759 -4.439 0.069  0.227  C3  EJ5 3  
EJ5 CAO  CAO  C 0 1 N N N 0.129  11.479 7.657 -5.728 0.222  0.933  C4  EJ5 4  
EJ5 OAD  OAD  O 0 1 N N N 0.258  11.249 8.890 -6.312 -0.847 1.509  O1  EJ5 5  
EJ5 OAB  OAB  O 0 1 N N N 0.448  12.562 7.100 -6.262 1.311  0.993  O2  EJ5 6  
EJ5 CAI  CAI  C 0 1 Y N N 0.233  9.128  6.728 -3.823 -1.182 0.155  C5  EJ5 7  
EJ5 CAG  CAG  C 0 1 Y N N -0.237 8.098  5.923 -2.620 -1.318 -0.506 C6  EJ5 8  
EJ5 CAQ  CAQ  C 0 1 Y N N -1.389 8.238  5.142 -2.026 -0.219 -1.101 C7  EJ5 9  
EJ5 CAK  CAK  C 0 1 N N N -1.880 7.061  4.268 -0.712 -0.376 -1.821 C8  EJ5 10 
EJ5 CAJ  CAJ  C 0 1 N N N -0.859 5.901  4.290 0.438  -0.158 -0.836 C9  EJ5 11 
EJ5 CAL  CAL  C 0 1 N N N -0.948 5.107  5.627 1.773  -0.317 -1.567 C10 EJ5 12 
EJ5 CAT  CAT  C 0 1 N N N 0.343  4.698  6.393 2.906  -0.102 -0.597 C11 EJ5 13 
EJ5 CAS  CAS  C 0 1 N N N 1.629  4.929  5.898 3.510  -1.178 0.031  C12 EJ5 14 
EJ5 OAE  OAE  O 0 1 N N N 1.826  5.498  4.813 3.086  -2.438 -0.223 O3  EJ5 15 
EJ5 NAM  NAM  N 0 1 N N N 2.733  4.509  6.648 4.513  -0.969 0.888  N1  EJ5 16 
EJ5 CAP  CAP  C 0 1 N N N 2.583  3.856  7.898 4.943  0.248  1.151  C13 EJ5 17 
EJ5 NAA  NAA  N 0 1 N N N 3.617  3.445  8.641 5.975  0.418  2.036  N2  EJ5 18 
EJ5 NAN  NAN  N 0 1 N N N 1.356  3.638  8.353 4.384  1.339  0.561  N3  EJ5 19 
EJ5 CAU  CAU  C 0 1 N N N 0.286  4.032  7.649 3.372  1.188  -0.318 C14 EJ5 20 
EJ5 OAC  OAC  O 0 1 N N N -0.876 3.715  8.249 2.867  2.161  -0.856 O4  EJ5 21 
EJ5 HAF  HAF  H 0 1 N N N -2.957 9.588  4.571 -2.158 1.879  -1.492 H1  EJ5 22 
EJ5 HAH  HAH  H 0 1 N N N -2.124 11.445 5.984 -4.303 2.145  -0.319 H2  EJ5 23 
EJ5 HOAD HOAD H 0 0 N N N 0.628  12.012 9.318 -7.154 -0.697 1.959  H3  EJ5 24 
EJ5 HAG  HAG  H 0 1 N N N 0.302  7.163  5.899 -2.143 -2.285 -0.562 H4  EJ5 25 
EJ5 HAK  HAK  H 0 1 N N N -2.842 6.700  4.659 -0.645 -1.379 -2.242 H5  EJ5 26 
EJ5 HAKA HAKA H 0 0 N N N -1.994 7.413  3.232 -0.647 0.360  -2.623 H6  EJ5 27 
EJ5 HAJ  HAJ  H 0 1 N N N -1.074 5.219  3.454 0.372  0.845  -0.415 H7  EJ5 28 
EJ5 HAJA HAJA H 0 0 N N N 0.153  6.321  4.197 0.374  -0.893 -0.034 H8  EJ5 29 
EJ5 HAL  HAL  H 0 1 N N N -1.520 5.743  6.318 1.840  -1.320 -1.988 H9  EJ5 30 
EJ5 HNAA HNAA H 0 0 N N N 4.471  3.675  8.173 6.380  -0.353 2.462  H10 EJ5 31 
EJ5 HNAB HNAB H 0 0 N N N 3.547  2.981  9.524 6.299  1.310  2.237  H11 EJ5 32 
EJ5 HAI  HAI  H 0 1 N N N 1.118  8.983  7.329 -4.288 -2.042 0.616  H12 EJ5 33 
EJ5 H13  H13  H 0 1 N N N -1.377 4.142  5.320 1.837  0.419  -2.369 H13 EJ5 34 
EJ5 H14  H14  H 0 1 N N N 1.876  6.436  4.952 3.569  -3.121 0.262  H14 EJ5 35 
EJ5 HNAN HNAN H 0 0 N N N 1.228  3.175  9.230 4.717  2.226  0.770  H15 EJ5 36 
# 
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 
EJ5 CAF CAH  SING Y N 1  
EJ5 CAF HAF  SING N N 2  
EJ5 CAH CAR  DOUB Y N 3  
EJ5 CAH HAH  SING N N 4  
EJ5 CAR CAO  SING N N 5  
EJ5 CAO OAD  SING N N 6  
EJ5 OAD HOAD SING N N 7  
EJ5 OAB CAO  DOUB N N 8  
EJ5 CAI CAR  SING Y N 9  
EJ5 CAG CAI  DOUB Y N 10 
EJ5 CAG HAG  SING N N 11 
EJ5 CAQ CAF  DOUB Y N 12 
EJ5 CAQ CAG  SING Y N 13 
EJ5 CAK CAQ  SING N N 14 
EJ5 CAK CAJ  SING N N 15 
EJ5 CAK HAK  SING N N 16 
EJ5 CAK HAKA SING N N 17 
EJ5 CAJ CAL  SING N N 18 
EJ5 CAJ HAJ  SING N N 19 
EJ5 CAJ HAJA SING N N 20 
EJ5 CAL CAT  SING N N 21 
EJ5 CAL HAL  SING N N 22 
EJ5 CAT CAU  SING N N 23 
EJ5 CAS CAT  DOUB N N 24 
EJ5 CAS NAM  SING N N 25 
EJ5 OAE CAS  SING N N 26 
EJ5 NAM CAP  DOUB N N 27 
EJ5 CAP NAN  SING N N 28 
EJ5 CAP NAA  SING N N 29 
EJ5 NAA HNAA SING N N 30 
EJ5 NAA HNAB SING N N 31 
EJ5 CAU NAN  SING N N 32 
EJ5 CAU OAC  DOUB N N 33 
EJ5 CAI HAI  SING N N 34 
EJ5 CAL H13  SING N N 35 
EJ5 OAE H14  SING N N 36 
EJ5 NAN HNAN SING N N 37 
# 
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 
EJ5 SMILES           ACDLabs              10.04 "O=C1C(=C(O)N=C(N)N1)CCCc2ccc(C(=O)O)cc2"                                                                                  
EJ5 SMILES_CANONICAL CACTVS               3.341 "NC1=NC(=C(CCCc2ccc(cc2)C(O)=O)C(=O)N1)O"                                                                                  
EJ5 SMILES           CACTVS               3.341 "NC1=NC(=C(CCCc2ccc(cc2)C(O)=O)C(=O)N1)O"                                                                                  
EJ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCCC2=C(N=C(NC2=O)N)O)C(=O)O"                                                                                    
EJ5 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCCC2=C(N=C(NC2=O)N)O)C(=O)O"                                                                                    
EJ5 InChI            InChI                1.03  "InChI=1S/C14H15N3O4/c15-14-16-11(18)10(12(19)17-14)3-1-2-8-4-6-9(7-5-8)13(20)21/h4-7H,1-3H2,(H,20,21)(H4,15,16,17,18,19)" 
EJ5 InChIKey         InChI                1.03  GBBVOAWLGQEGEW-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 
EJ5 "SYSTEMATIC NAME" ACDLabs              10.04 "4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)propyl]benzoic acid" 
EJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic 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 
EJ5 "Create component"     2008-09-19 RCSB 
EJ5 "Modify aromatic_flag" 2011-06-04 RCSB 
EJ5 "Modify descriptor"    2011-06-04 RCSB 
# 
