BioLiP

PDB

BioLiP

PDB CCD ID:

WN0

Number of entries in BioLiP:

Chemical formula:

C17 H21 N5

InChI:

InChI=1S/C17H21N5/c1-2-4-9-15-13(7-3-1)14-8-5-6-10-16(14)22(15)12-11-17-18-20-21-19-17/h5-6,8,10H,1-4,7,9,11-12H2,(H,18,19,20,21)

InChIKey:

QEVXJPWIJNREIX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CCCc2c(CC1)n(CCc3[nH]nnn3)c4ccccc24
ACDLabs 12.01	C(Cc1nnn[NH]1)n1c2CCCCCCc2c2ccccc12
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3c(n2CCc4[nH]nnn4)CCCCCC3

Name:

5-[2-(1H-tetrazol-5-yl)ethyl]-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indole

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).