BioLiP

PDB

BioLiP

PDB CCD ID:

UJR

Number of entries in BioLiP:

Chemical formula:

C7 H8 I N3 O S

InChI:

InChI=1S/C7H8IN3OS/c8-5-1-10-7(11-2-5)13-4-6(9)3-12/h1-3,6H,4,9H2/t6-/m1/s1

InChIKey:

MJAWREUUBHZDOO-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cnc(n1)SC[C@@H](C=O)N)I
OpenEye OEToolkits 2.0.7	c1c(cnc(n1)SCC(C=O)N)I
CACTVS 3.385	N[CH](CSc1ncc(I)cn1)C=O
CACTVS 3.385	N[C@@H](CSc1ncc(I)cn1)C=O

Name:

(2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal;
arylated cysteine

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).