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 #