BioLiP

PDB

BioLiP

PDB CCD ID:

ZNG

Number of entries in BioLiP:

Chemical formula:

C24 H15 F4 N5 O2

InChI:

InChI=1S/C24H15F4N5O2/c25-18-3-4-19-15(5-6-35-19)16(18)9-30-23-31-10-17-14-2-1-13(24(26,27)28)7-12(14)8-29-22(34)20-21(17)33(23)11-32-20/h1-7,10-11H,8-9H2,(H,29,34)(H,30,31)

InChIKey:

ILIPTCWPZQIJIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc-2c(cc1C(F)(F)F)CNC(=O)c3c4c2cnc(n4cn3)NCc5c6ccoc6ccc5F
CACTVS 3.385	Fc1ccc2occc2c1CNc3ncc4c5ccc(cc5CNC(=O)c6ncn3c46)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc2c3cnc(NCc4c(F)ccc5occc45)n4cnc(c34)C(=O)NCc2c1

Name:

(9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

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).