BioLiP

PDB

BioLiP

PDB CCD ID:

UBP

Number of entries in BioLiP:

Chemical formula:

C10 H13 N3 O6

InChI:

InChI=1S/C10H13N3O6/c11-6(9(17)18)5-12-3-1-7(14)13(10(12)19)4-2-8(15)16/h1,3,6H,2,4-5,11H2,(H,15,16)(H,17,18)/t6-/m0/s1

InChIKey:

CNWDQZBURPNJRN-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CN1C=CC(=O)N(C1=O)CCC(=O)O
CACTVS 3.341	N[C@@H](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N(C1=O)CCC(=O)O)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	C1=CN(C(=O)N(C1=O)CCC(=O)O)C[C@@H](C(=O)O)N

Name:

3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine;
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione

ChEMBL:

CHEMBL200737

ZINC:

ZINC000013677278

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).