BioLiP

PDB

BioLiP

PDB CCD ID:

FG8

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl N O2 S

InChI:

InChI=1S/C15H12ClNO2S/c16-12-6-8-13(9-7-12)20-14-4-2-1-3-11(14)5-10-15(18)17-19/h1-10,19H,(H,17,18)/b10-5+

InChIKey:

LOPNSVKBMZZEHH-BJMVGYQFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C=CC(=O)NO)Sc2ccc(cc2)Cl
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)/C=C/C(=O)NO)Sc2ccc(cc2)Cl
CACTVS 3.385	ONC(=O)\C=C\c1ccccc1Sc2ccc(Cl)cc2
CACTVS 3.385	ONC(=O)C=Cc1ccccc1Sc2ccc(Cl)cc2

Name:

(~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide

ChEMBL:

CHEMBL4872913

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).