BioLiP

PDB

BioLiP

PDB CCD ID:

PBB

Number of entries in BioLiP:

Chemical formula:

C10 H12 Br N O2 S

InChI:

InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

InChIKey:

QZGWXEMBSFZEBK-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CSCC(C(=O)O)N)Br
OpenEye OEToolkits 1.5.0	c1cc(ccc1CSC[C@@H](C(=O)O)N)Br
CACTVS 3.341	N[CH](CSCc1ccc(Br)cc1)C(O)=O
CACTVS 3.341	N[C@@H](CSCc1ccc(Br)cc1)C(O)=O
ACDLabs 10.04	Brc1ccc(cc1)CSCC(C(=O)O)N

Name:

S-(4-BROMOBENZYL)CYSTEINE

DrugBank:

DB08370

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).