BioLiP

PDB

BioLiP

PDB CCD ID:

KN1

Number of entries in BioLiP:

Chemical formula:

C17 H13 F3 N2 O2

InChI:

InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2

InChIKey:

ZDUDMCQPFKPISO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C\C=C
OpenEye OEToolkits 1.5.0	C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

Name:

4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

ChEMBL:

CHEMBL222501

DrugBank:

DB08047

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).