BioLiP

PDB

BioLiP

PDB CCD ID:

SZA

Number of entries in BioLiP:

Chemical formula:

C12 H12 N2 O S

InChI:

InChI=1S/C12H12N2OS/c15-12(10-3-6-13-7-4-10)14-8-5-11-2-1-9-16-11/h1-4,6-7,9H,5,8H2,(H,14,15)

InChIKey:

MBRRKSONRBUYSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCCc1sccc1)c2ccncc2
OpenEye OEToolkits 2.0.6	c1cc(sc1)CCNC(=O)c2ccncc2

Name:

~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide

ZINC:

ZINC000036622743

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).