BioLiP

PDB

BioLiP

PDB CCD ID:

1GM

Number of entries in BioLiP:

Chemical formula:

C16 H13 F3 N2 O2

InChI:

InChI=1S/C16H13F3N2O2/c1-2-21-15(10-7-6-9(22)8-13(10)23)11-4-3-5-12(14(11)20-21)16(17,18)19/h3-8,22-23H,2H2,1H3

InChIKey:

KBGLTSFNAOPVIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC
OpenEye OEToolkits 1.7.6	CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
CACTVS 3.370	CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O

Name:

4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

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).