BioLiP

PDB

BioLiP

PDB CCD ID:

2UB

Number of entries in BioLiP:

Chemical formula:

C9 H7 Cl O2 S

InChI:

InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+

InChIKey:

VYZXSVKKNPHGGV-VMPITWQZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1C=C(C(=O)O)S)Cl
CACTVS 3.385	OC(=O)C(S)=Cc1ccc(Cl)cc1
OpenEye OEToolkits 1.9.2	c1cc(ccc1/C=C(\C(=O)O)/S)Cl
CACTVS 3.385	OC(=O)\C(S)=C/c1ccc(Cl)cc1
ACDLabs 12.01	Clc1ccc(\C=C(\S)C(=O)O)cc1

Name:

(Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid

ZINC:

ZINC000100535442

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).