BioLiP

PDB

BioLiP

PDB CCD ID:

A1BVB

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O S

InChI:

InChI=1S/C14H14N4OS/c1-10(15-2)14(19)18-13-5-3-4-11(17-13)6-7-12-8-16-9-20-12/h3-5,8-10,15H,1-2H3,(H,17,18,19)/t10-/m0/s1

InChIKey:

SXGDRXXUUAHYAN-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(NC)C(=O)Nc1nc(C#Cc2cncs2)ccc1
OpenEye OEToolkits 3.1.0.0	CC(C(=O)Nc1cccc(n1)C#Cc2cncs2)NC
OpenEye OEToolkits 3.1.0.0	C[C@@H](C(=O)Nc1cccc(n1)C#Cc2cncs2)NC
CACTVS 3.385	CN[CH](C)C(=O)Nc1cccc(n1)C#Cc2scnc2
CACTVS 3.385	CN[C@@H](C)C(=O)Nc1cccc(n1)C#Cc2scnc2

Name:

N~2~-methyl-N-{6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-L-alaninamide

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).