BioLiP

PDB

BioLiP

PDB CCD ID:

QJX

Number of entries in BioLiP:

Chemical formula:

C20 H25 N7

InChI:

InChI=1S/C20H25N7/c1-3-27(4-2)20-18(19-23-25-26-24-19)17(14-10-12-21-13-11-14)15-8-6-5-7-9-16(15)22-20/h10-13H,3-9H2,1-2H3,(H,23,24,25,26)

InChIKey:

GYLAVAYJAASQOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)c1c(c(c2c(n1)CCCCC2)c3ccncc3)c4[nH]nnn4
ACDLabs 12.01	CCN(CC)c1nc2CCCCCc2c(c1c1nnn[NH]1)c1ccncc1
CACTVS 3.385	CCN(CC)c1nc2CCCCCc2c(c3ccncc3)c1c4[nH]nnn4

Name:

(3M)-N,N-diethyl-4-(pyridin-4-yl)-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine

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).