BioLiP

PDB

BioLiP

PDB CCD ID:

A1AE7

Number of entries in BioLiP:

Chemical formula:

C20 H21 F N6

InChI:

InChI=1S/C20H21FN6/c21-15-2-3-16-17(13-23-19(16)12-15)14-1-4-18-20(11-14)27(25-24-18)10-9-26-7-5-22-6-8-26/h1-4,11-13,22-23H,5-10H2

InChIKey:

NWBMXBXPSXUWBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1c3c[nH]c4c3ccc(c4)F)n(nn2)CCN5CCNCC5
CACTVS 3.385	Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CCNCC5)c4c3)c1
ACDLabs 12.01	Fc1cc2[NH]cc(c3ccc4nnn(CCN5CCNCC5)c4c3)c2cc1

Name:

(6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-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).