BioLiP

PDB

BioLiP

PDB CCD ID:

TB8

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl N O2

InChI:

InChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-5+

InChIKey:

HMGPSDPNANTYKH-AATRIKPKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)C=Cc1ccccc1Cl
CACTVS 3.385	ONC(=O)\C=C\c1ccccc1Cl
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C=CC(=O)NO)Cl
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)/C=C/C(=O)NO)Cl

Name:

(~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide

ChEMBL:

CHEMBL2032251

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).