BioLiP

PDB

BioLiP

PDB CCD ID:

FJE

Number of entries in BioLiP:

Chemical formula:

C14 H8 Cl F2 N3 O

InChI:

InChI=1S/C14H8ClF2N3O/c15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17/h1-5H,18H2,(H,19,20)

InChIKey:

MVKWDNQCWQPTST-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1N)F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F
CACTVS 3.385	Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23

Name:

[3-azanyl-2,6-bis(fluoranyl)phenyl]-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methanone

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).