BioLiP

PDB

BioLiP

PDB CCD ID:

A1AD1

Number of entries in BioLiP:

Chemical formula:

C20 H21 N5

InChI:

InChI=1S/C20H21N5/c1-2-4-18-16(3-1)17(12-22-18)15-5-6-20-19(11-15)23-24-25(20)13-14-7-9-21-10-8-14/h1-6,11-12,14,21-22H,7-10,13H2

InChIKey:

NBQLAWNYPHEUQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(ccc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
CACTVS 3.385	C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CC5CCNCC5

Name:

(5P)-5-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole

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).