data_UBC # _chem_comp.id UBC _chem_comp.name "(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-07 _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 333.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UBC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F35 _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 UBC O1 O1 O 0 1 N N N -1.269 -6.656 14.342 -5.324 -1.840 1.208 O1 UBC 1 UBC C10 C10 C 0 1 N N N -1.611 -7.318 15.352 -4.147 -1.189 1.123 C10 UBC 2 UBC O2 O2 O 0 1 N N N -1.741 -8.566 15.340 -3.429 -1.104 2.099 O2 UBC 3 UBC C22 C22 C 0 1 Y N N -1.885 -6.591 16.635 -3.730 -0.580 -0.156 C22 UBC 4 UBC C23 C23 C 0 1 Y N N -1.468 -7.112 17.860 -4.604 -0.569 -1.246 C23 UBC 5 UBC C24 C24 C 0 1 Y N N -1.750 -6.409 19.039 -4.208 0.001 -2.437 C24 UBC 6 UBC C25 C25 C 0 1 Y N N -2.436 -5.197 19.022 -2.950 0.567 -2.553 C25 UBC 7 UBC C26 C26 C 0 1 Y N N -2.864 -4.642 17.826 -2.082 0.565 -1.477 C26 UBC 8 UBC C21 C21 C 0 1 Y N N -2.619 -5.303 16.637 -2.465 -0.002 -0.278 C21 UBC 9 UBC C17 C17 C 0 1 N N N -3.081 -4.713 15.331 -1.518 -0.003 0.894 C17 UBC 10 UBC N6 N6 N 0 1 Y N N -4.301 -3.902 15.466 -0.290 0.708 0.530 N6 UBC 11 UBC C5 C5 C 0 1 Y N N -5.589 -4.439 15.596 0.764 0.023 0.050 C5 UBC 12 UBC O8 O8 O 0 1 N N N -5.767 -5.679 15.644 0.689 -1.184 -0.073 O8 UBC 13 UBC C1 C1 C 0 1 Y N N -4.141 -2.515 15.414 -0.222 2.047 0.672 C1 UBC 14 UBC O7 O7 O 0 1 N N N -2.990 -2.090 15.280 -1.178 2.669 1.102 O7 UBC 15 UBC C2 C2 C 0 1 Y N N -5.230 -1.663 15.506 0.969 2.724 0.318 C2 UBC 16 UBC C3 C3 C 0 1 Y N N -6.503 -2.214 15.641 2.014 2.012 -0.156 C3 UBC 17 UBC N4 N4 N 0 1 Y N N -6.687 -3.543 15.698 1.904 0.654 -0.286 N4 UBC 18 UBC CB CB C 0 1 N N N -8.050 -4.079 15.810 3.037 -0.119 -0.801 CB UBC 19 UBC CA CA C 0 1 N N S -8.482 -4.488 14.386 3.928 -0.557 0.364 CA UBC 20 UBC N N N 0 1 N N N -8.256 -3.423 13.408 4.329 0.622 1.143 N UBC 21 UBC C C C 0 1 N N N -9.937 -4.863 14.407 5.156 -1.245 -0.173 C UBC 22 UBC O O O 0 1 N N N -10.721 -4.207 13.691 5.090 -2.529 -0.561 O UBC 23 UBC OXT OXT O 0 1 N N N -10.328 -5.808 15.136 6.199 -0.642 -0.255 OXT UBC 24 UBC HO1 HO1 H 0 1 N N N -1.135 -7.244 13.608 -5.596 -2.239 2.045 HO1 UBC 25 UBC H23 H23 H 0 1 N N N -0.932 -8.049 17.899 -5.586 -1.011 -1.156 H23 UBC 26 UBC H24 H24 H 0 1 N N N -1.427 -6.818 19.985 -4.881 0.006 -3.282 H24 UBC 27 UBC H25 H25 H 0 1 N N N -2.637 -4.684 19.951 -2.646 1.013 -3.489 H25 UBC 28 UBC H26 H26 H 0 1 N N N -3.387 -3.697 17.823 -1.102 1.008 -1.574 H26 UBC 29 UBC H171 1H17 H 0 0 N N N -3.312 -5.548 14.654 -1.276 -1.031 1.164 H171 UBC 30 UBC H172 2H17 H 0 0 N N N -2.279 -4.069 14.940 -1.989 0.495 1.742 H172 UBC 31 UBC H2 H2 H 0 1 N N N -5.095 -0.592 15.474 1.042 3.796 0.425 H2 UBC 32 UBC H3 H3 H 0 1 N N N -7.359 -1.559 15.701 2.931 2.511 -0.432 H3 UBC 33 UBC HB1 1HB H 0 1 N N N -8.736 -3.329 16.231 3.616 0.497 -1.488 HB1 UBC 34 UBC HB2 2HB H 0 1 N N N -8.066 -4.950 16.481 2.667 -1.000 -1.326 HB2 UBC 35 UBC HA HA H 0 1 N N N -7.866 -5.345 14.076 3.376 -1.245 1.005 HA UBC 36 UBC HN1 1HN H 0 1 N N N -7.398 -3.592 12.923 4.833 1.228 0.513 HN1 UBC 37 UBC HN2 2HN H 0 1 N N N -8.204 -2.542 13.879 3.480 1.107 1.394 HN2 UBC 38 UBC HO HO H 0 1 N N N -11.604 -4.540 13.800 5.878 -2.971 -0.905 HO UBC 39 # 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 UBC O1 C10 SING N N 1 UBC O1 HO1 SING N N 2 UBC C10 O2 DOUB N N 3 UBC C10 C22 SING N N 4 UBC C22 C23 DOUB Y N 5 UBC C22 C21 SING Y N 6 UBC C23 C24 SING Y N 7 UBC C23 H23 SING N N 8 UBC C24 C25 DOUB Y N 9 UBC C24 H24 SING N N 10 UBC C25 C26 SING Y N 11 UBC C25 H25 SING N N 12 UBC C26 C21 DOUB Y N 13 UBC C26 H26 SING N N 14 UBC C21 C17 SING N N 15 UBC C17 N6 SING N N 16 UBC C17 H171 SING N N 17 UBC C17 H172 SING N N 18 UBC N6 C5 SING Y N 19 UBC N6 C1 SING Y N 20 UBC C5 O8 DOUB N N 21 UBC C5 N4 SING Y N 22 UBC C1 O7 DOUB N N 23 UBC C1 C2 SING Y N 24 UBC C2 C3 DOUB Y N 25 UBC C2 H2 SING N N 26 UBC C3 N4 SING Y N 27 UBC C3 H3 SING N N 28 UBC N4 CB SING N N 29 UBC CB CA SING N N 30 UBC CB HB1 SING N N 31 UBC CB HB2 SING N N 32 UBC CA N SING N N 33 UBC CA C SING N N 34 UBC CA HA SING N N 35 UBC N HN1 SING N N 36 UBC N HN2 SING N N 37 UBC C O SING N N 38 UBC C OXT DOUB N N 39 UBC O HO SING N N 40 # 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 UBC SMILES ACDLabs 10.04 "O=C(O)c1ccccc1CN2C(=O)C=CN(C2=O)CC(N)C(=O)O" UBC SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O" UBC SMILES CACTVS 3.341 "N[CH](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O" UBC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O" UBC SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O" UBC InChI InChI 1.03 "InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1" UBC InChIKey InChI 1.03 UUIYULWYHDSXHL-NSHDSACASA-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 UBC "SYSTEMATIC NAME" ACDLabs 10.04 "2-({3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid" UBC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-2,6-dioxo-pyrimidin-1-yl]methyl]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 UBC "Create component" 2005-12-07 RCSB UBC "Modify descriptor" 2011-06-04 RCSB #