BioLiP

PDB

BioLiP

PDB CCD ID:

Z9J

Number of entries in BioLiP:

Chemical formula:

C13 H19 N O2 S2

InChI:

InChI=1S/C13H19NO2S2/c14-5-7-18-10-12-3-1-2-11(8-12)9-17-6-4-13(15)16/h1-3,8H,4-7,9-10,14H2,(H,15,16)

InChIKey:

HDBIDFYDMNICRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)CSCCN)CSCCC(=O)O
CACTVS 3.385	NCCSCc1cccc(CSCCC(O)=O)c1

Name:

3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}propanoic acid;
3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid

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).