BioLiP

PDB

BioLiP

PDB CCD ID:

S97

Number of entries in BioLiP:

Chemical formula:

C24 H27 N5

InChI:

InChI=1S/C24H27N5/c1-16-10-22(28-23(26)11-16)6-3-18-12-17(13-19(14-18)15-25)2-5-21-7-4-20-8-9-27-24(20)29-21/h4,7-14H,2-3,5-6,15,25H2,1H3,(H2,26,28)(H,27,29)

InChIKey:

WRRLIUHCTMZNNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc[nH]c4n3
CACTVS 3.385	Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1
ACDLabs 12.01	n1c(ccc2c1ncc2)CCc3cc(cc(c3)CN)CCc4nc(N)cc(c4)C

Name:

6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine

ChEMBL:

CHEMBL3394388

ZINC:

ZINC000222071447

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).