BioLiP

PDB

BioLiP

PDB CCD ID:

4ZD

Number of entries in BioLiP:

Chemical formula:

C9 H8 O2 S

InChI:

InChI=1S/C9H8O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-7H,(H,10,11)

InChIKey:

QCLSYKCZWZYPIX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)SC=CC(=O)O
ACDLabs 12.01	c1ccc(S[C@H]=CC(=O)O)cc1
CACTVS 3.385	OC(=O)C=CSc1ccccc1
CACTVS 3.385	OC(=O)\C=C\Sc1ccccc1

Name:

(2E)-3-(phenylsulfanyl)prop-2-enoic 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).