BioLiP

PDB

BioLiP

PDB CCD ID:

N18

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O5

InChI:

InChI=1S/C9H11N3O5/c1-17-7(14)2-3-10-8(15)5-4-6(13)12-9(16)11-5/h4H,2-3H2,1H3,(H,10,15)(H2,11,12,13,16)

InChIKey:

OQKCUQQTEDLJJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
ACDLabs 12.01	N(CCC(OC)=O)C(C=1NC(=O)NC(C=1)=O)=O

Name:

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

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).