BioLiP

PDB

BioLiP

PDB CCD ID:

X6R

Number of entries in BioLiP:

Chemical formula:

C16 H11 F N4

InChI:

InChI=1S/C16H11FN4/c17-13-2-1-11-8-20-15(7-12(11)16(13)18)21-6-4-10-3-5-19-9-14(10)21/h1-9H,18H2

InChIKey:

KAXAUWZJVWGFDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1c(F)ccc2cnc(cc12)n3ccc4ccncc34
ACDLabs 12.01	Nc1c2cc(ncc2ccc1F)n1ccc2ccncc21
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1cnc(c2)n3ccc4c3cncc4)N)F

Name:

6-fluoro-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-5-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).