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BioLiP

PDB CCD ID: UBC
Number of entries in BioLiP: 2
Chemical formula: C15 H15 N3 O6
InChI: 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
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O
ACDLabs 10.04O=C(O)c1ccccc1CN2C(=O)C=CN(C2=O)CC(N)C(=O)O
CACTVS 3.341N[C@@H](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
CACTVS 3.341N[CH](CN1C=CC(=O)N(Cc2ccccc2C(O)=O)C1=O)C(O)=O
Name:(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE
ChEMBL: CHEMBL372797
ZINC: ZINC000003996041
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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