BioLiP

PDB

BioLiP

PDB CCD ID:

P1J

Number of entries in BioLiP:

Chemical formula:

C8 H9 N3 O5

InChI:

InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)

InChIKey:

HLVBXSGXJVQJGW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
ACDLabs 12.01	C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O
OpenEye OEToolkits 2.0.7	C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O

Name:

N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine

ZINC:

ZINC000001087986

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).