BioLiP

PDB

BioLiP

PDB CCD ID:

UYR

Number of entries in BioLiP:

Chemical formula:

C8 H6 N2 O S

InChI:

InChI=1S/C8H6N2OS/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H2,10,11)/b7-3+

InChIKey:

ZXICRUZKUISQPW-XVNBXDOJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)C(=Cc1cscc1)C#N
OpenEye OEToolkits 2.0.7	c1cscc1C=C(C#N)C(=O)N
OpenEye OEToolkits 2.0.7	c1cscc1/C=C(\C#N)/C(=O)N
CACTVS 3.385	NC(=O)/C(=C/c1cscc1)C#N
ACDLabs 12.01	O=C(N)C(=C/c1ccsc1)/C#N

Name:

(2E)-2-cyano-3-(thiophen-3-yl)prop-2-enamide

ZINC:

ZINC000005949525

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).