BioLiP

PDB

BioLiP

PDB CCD ID:

I15

Number of entries in BioLiP:

Chemical formula:

C16 H9 F N4 O

InChI:

InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)

InChIKey:

JYAHFMKZJRVTDT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1
ACDLabs 10.04	N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c3
CACTVS 3.341	Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12

Name:

5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

ChEMBL:

CHEMBL473119

DrugBank:

DB07935

ZINC:

ZINC000040915356

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).