BioLiP

PDB

BioLiP

PDB CCD ID:

A1ARZ

Number of entries in BioLiP:

Chemical formula:

C28 H31 F3 N6

InChI:

InChI=1S/C28H31F3N6/c1-27(2,18-32)26-10-9-21(17-34-26)33-13-5-6-22-16-23-24(35-20-11-14-36(3)15-12-20)7-4-8-25(23)37(22)19-28(29,30)31/h4,7-10,16-17,20,33,35H,11-15,19H2,1-3H3

InChIKey:

ZEIVMOHWKJFVMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN1CCC(Nc2cccc3n(CC(F)(F)F)c(C#CCNc4ccc(nc4)C(C)(C)C#N)cc23)CC1
OpenEye OEToolkits 2.0.7	CC(C)(C#N)c1ccc(cn1)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCN(CC4)C
CACTVS 3.385	CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c(cc23)C#CCNc4ccc(nc4)C(C)(C)C#N

Name:

2-methyl-2-{5-[(3-{4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]pyridin-2-yl}propanenitrile

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).