BioLiP

PDB

BioLiP

PDB CCD ID:

1GU

Number of entries in BioLiP:

Chemical formula:

C18 H15 F3 N2 O2

InChI:

InChI=1S/C18H15F3N2O2/c1-2-3-9-23-17(12-8-7-11(24)10-15(12)25)13-5-4-6-14(16(13)22-23)18(19,20)21/h2,4-8,10,24-25H,1,3,9H2

InChIKey:

RKJSPKRUGGIGEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Oc1ccc(c(O)c1)c2n(CCC=C)nc3c2cccc3C(F)(F)F
ACDLabs 12.01	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC\C=C
OpenEye OEToolkits 1.7.6	C=CCCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O

Name:

4-[2-(but-3-en-1-yl)-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).