data_CUD # _chem_comp.id CUD _chem_comp.name "3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine" _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H10 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-12 _chem_comp.pdbx_modified_date 2023-11-03 _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 198.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CUD _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 3C1P _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 CUD C2 C2 C 0 1 N N N N N N 1.143 -13.154 4.996 -1.163 -0.834 -0.429 C2 CUD 1 CUD C4 C4 C 0 1 N N N N N N 1.601 -14.436 3.111 -3.149 0.185 0.167 C4 CUD 2 CUD C5 C5 C 0 1 N N N N N N 2.600 -13.550 2.632 -2.505 1.439 0.161 C5 CUD 3 CUD C6 C6 C 0 1 N N N N N N 2.849 -12.484 3.417 -1.189 1.499 -0.152 C6 CUD 4 CUD N N N 0 1 N N N Y Y N 0.637 -9.668 4.675 1.347 -0.973 1.191 N CUD 5 CUD CA CA C 0 1 N N R Y N N 2.102 -9.790 4.655 1.737 0.256 0.486 CA CUD 6 CUD CB CB C 0 1 N N N N N N 2.428 -11.101 5.379 0.903 0.400 -0.788 CB CUD 7 CUD N1 N1 N 0 1 N N N N N N 2.141 -12.284 4.564 -0.521 0.349 -0.448 N1 CUD 8 CUD N4 N4 N 0 1 N N N N N N 1.367 -15.574 2.464 -4.486 0.095 0.475 N4 CUD 9 CUD N3 N3 N 0 1 N N N N N N 0.833 -14.218 4.211 -2.458 -0.909 -0.128 N3 CUD 10 CUD O2 O2 O 0 1 N N N N N N 0.535 -12.931 6.037 -0.549 -1.854 -0.696 O2 CUD 11 CUD C C C 0 1 N N N Y N Y 2.738 -8.642 5.437 3.199 0.185 0.125 C CUD 12 CUD O O O 0 1 N N N Y N Y 2.110 -8.085 6.335 3.760 -0.884 0.084 O CUD 13 CUD OXT OXT O 0 1 N Y N Y N Y 3.970 -8.365 5.073 3.877 1.310 -0.152 OXT CUD 14 CUD H HN H 0 1 N N N Y Y N 0.317 -9.640 5.622 1.498 -1.785 0.612 HN CUD 15 CUD HA HA H 0 1 N N N Y N N 2.482 -9.768 3.623 1.564 1.116 1.133 HA CUD 16 CUD HB HB H 0 1 N N N N N N 3.499 -11.103 5.628 1.129 1.354 -1.264 HB CUD 17 CUD HBA HBA H 0 1 N N N N N N 1.795 -11.153 6.277 1.142 -0.414 -1.473 HBA CUD 18 CUD H6 H6 H 0 1 N N N N N N 3.618 -11.780 3.134 -0.673 2.448 -0.163 H6 CUD 19 CUD H5 H5 H 0 1 N N N N N N 3.124 -13.718 1.703 -3.054 2.338 0.398 H5 CUD 20 CUD HN4 HN4 H 0 1 N N N N N N 0.686 -16.258 2.725 -4.927 -0.769 0.478 HN4 CUD 21 CUD HN4A HN4A H 0 0 N N N N N N 1.978 -15.639 1.675 -4.989 0.896 0.690 HN4A CUD 22 CUD H2 HNA H 0 1 N Y N Y Y N 0.366 -8.827 4.207 1.838 -1.058 2.068 HNA CUD 23 CUD HXT HXT H 0 1 N Y N Y N Y 4.310 -7.661 5.613 4.812 1.214 -0.379 HXT CUD 24 # 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 CUD N3 C2 SING N N 1 CUD N1 C2 SING N N 2 CUD C2 O2 DOUB N N 3 CUD N4 C4 SING N N 4 CUD C5 C4 SING N N 5 CUD C4 N3 DOUB N N 6 CUD H5 C5 SING N N 7 CUD C5 C6 DOUB N N 8 CUD H6 C6 SING N N 9 CUD C6 N1 SING N N 10 CUD CA N SING N N 11 CUD N H SING N N 12 CUD N H2 SING N N 13 CUD HA CA SING N N 14 CUD CA CB SING N N 15 CUD CA C SING N N 16 CUD N1 CB SING N N 17 CUD CB HB SING N N 18 CUD CB HBA SING N N 19 CUD HN4A N4 SING N N 20 CUD N4 HN4 SING N N 21 CUD OXT C SING N N 22 CUD C O DOUB N N 23 CUD OXT HXT SING N N 24 # 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 CUD SMILES ACDLabs 10.04 "O=C1N=C(C=CN1CC(C(=O)O)N)N" CUD SMILES_CANONICAL CACTVS 3.341 "N[C@H](CN1C=CC(=NC1=O)N)C(O)=O" CUD SMILES CACTVS 3.341 "N[CH](CN1C=CC(=NC1=O)N)C(O)=O" CUD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)C[C@H](C(=O)O)N" CUD SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)CC(C(=O)O)N" CUD InChI InChI 1.03 "InChI=1S/C7H10N4O3/c8-4(6(12)13)3-11-2-1-5(9)10-7(11)14/h1-2,4H,3,8H2,(H,12,13)(H2,9,10,14)/t4-/m1/s1" CUD InChIKey InChI 1.03 XRUZZWBPZICCSB-SCSAIBSYSA-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 CUD "SYSTEMATIC NAME" ACDLabs 10.04 "3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine" CUD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-(4-amino-2-oxo-pyrimidin-1-yl)propanoic 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 CUD "Create component" 2008-02-12 RCSB CUD "Modify descriptor" 2011-06-04 RCSB CUD "Modify backbone" 2023-11-03 PDBE #