BioLiP

PDB

BioLiP

PDB CCD ID:

WER

Number of entries in BioLiP:

Chemical formula:

C21 H22 N6 S

InChI:

InChI=1S/C21H22N6S/c1-13(2)27(4)21-18(20-23-25-26-24-20)16(15-8-6-5-7-9-15)12-17(22-21)19-14(3)10-11-28-19/h5-13H,1-4H3,(H,23,24,25,26)

InChIKey:

RSZRNZIRPWKKMO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1ccsc1c1nc(N(C)C(C)C)c(c2nnn[NH]2)c(c1)c1ccccc1
OpenEye OEToolkits 2.0.7	Cc1ccsc1c2cc(c(c(n2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4
CACTVS 3.385	CC(C)N(C)c1nc(cc(c2ccccc2)c1c3[nH]nnn3)c4sccc4C

Name:

(3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine

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).