BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1M

Number of entries in BioLiP:

Chemical formula:

C25 H26 N8 O

InChI:

InChI=1S/C25H26N8O/c1-27-20-6-4-3-5-19(20)24(34)33-11-9-18(10-12-33)28-25-30-23(31-32(25)2)22-14-17-8-7-16(15-26)13-21(17)29-22/h3-8,13-14,18,27,29H,9-12H2,1-2H3,(H,28,30,31)

InChIKey:

VXIHFLXPWPAOOI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4cc5ccc(cc5[nH]4)C#N
CACTVS 3.385	CNc1ccccc1C(=O)N2CCC(CC2)Nc3nc(nn3C)c4[nH]c5cc(ccc5c4)C#N

Name:

2-[1-methyl-5-[[1-[2-(methylamino)phenyl]carbonylpiperidin-4-yl]amino]-1,2,4-triazol-3-yl]-1~{H}-indole-6-carbonitrile

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).