BioLiP

PDB

BioLiP

PDB CCD ID:

ICY

Number of entries in BioLiP:

Chemical formula:

C10 H12 I N O2 S

InChI:

InChI=1S/C10H12INO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

InChIKey:

XHWAHEVCRYZSBB-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Ic1ccccc1CSCC(C(=O)O)N
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)CSCC(C(=O)O)N)I
CACTVS 3.370	N[C@@H](CSCc1ccccc1I)C(O)=O
OpenEye OEToolkits 1.7.0	c1ccc(c(c1)CSC[C@@H](C(=O)O)N)I
CACTVS 3.370	N[CH](CSCc1ccccc1I)C(O)=O

Name:

S-(2-iodobenzyl)-L-cysteine

ZINC:

ZINC000098209020

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).