BioLiP

PDB

BioLiP

PDB CCD ID:

IVU

Number of entries in BioLiP:

Chemical formula:

C24 H27 N5

InChI:

InChI=1S/C24H27N5/c1-16-8-21(28-23(26)10-16)6-4-18-12-19(14-20(13-18)15-25)5-7-22-9-17(2)11-24(27-3)29-22/h8-14H,4-7H2,1-3H3,(H2,26,28)(H,27,29)

InChIKey:

BRINXWNTHLFLSM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)NC)C
ACDLabs 12.01	N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(NC)cc(c3)C
CACTVS 3.385	CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1

Name:

3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE

ChEMBL:

CHEMBL3394386

ZINC:

ZINC000222071288

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).