BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUO

Number of entries in BioLiP:

Chemical formula:

C19 H20 N6 O S

InChI:

InChI=1S/C19H20N6OS/c1-11-18(12(2)25-24-11)15-6-8-17(23-19(26)13(3)20-4)22-16(15)7-5-14-9-21-10-27-14/h6,8-10,13,20H,1-4H3,(H,24,25)(H,22,23,26)/t13-/m1/s1

InChIKey:

CFMRAVJLNISPJP-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(c(n[nH]1)C)c2ccc(nc2C#Cc3cncs3)NC(=O)[C@H](C)NC
ACDLabs 14.52	CC(NC)C(=O)Nc1nc(C#Cc2cncs2)c(cc1)c1c(C)[NH]nc1C
CACTVS 3.385	CN[C@@H](C)C(=O)Nc1ccc(c(n1)C#Cc2scnc2)c3c(C)[nH]nc3C
CACTVS 3.385	CN[CH](C)C(=O)Nc1ccc(c(n1)C#Cc2scnc2)c3c(C)[nH]nc3C
OpenEye OEToolkits 3.1.0.0	Cc1c(c(n[nH]1)C)c2ccc(nc2C#Cc3cncs3)NC(=O)C(C)NC

Name:

N-{(5M)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-N~2~-methyl-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).