BioLiP

PDB

BioLiP

PDB CCD ID:

A1JAK

Number of entries in BioLiP:

Chemical formula:

C18 H25 N O3 S2

InChI:

InChI=1S/C18H25NO3S2/c20-17(12-23-10-14-4-6-19-7-5-14)13-24-11-16-3-1-2-15(8-16)9-18(21)22/h1-3,8,14,19H,4-7,9-13H2,(H,21,22)

InChIKey:

BTHILQROJMSWJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)CSCC(=O)CSCC2CCNCC2)CC(=O)O
CACTVS 3.385	OC(=O)Cc1cccc(CSCC(=O)CSCC2CCNCC2)c1

Name:

2-[3-[[2-oxidanylidene-3-(piperidin-4-ylmethylsulfanyl)propyl]sulfanylmethyl]phenyl]ethanoic 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).