BioLiP

PDB

BioLiP

PDB CCD ID:

FJ1

Number of entries in BioLiP:

Chemical formula:

C10 H11 F3 N2 O

InChI:

InChI=1S/C10H11F3N2O/c1-9(2)3-5-7(6(16)4-9)8(15-14-5)10(11,12)13/h3-4H2,1-2H3,(H,14,15)

InChIKey:

OFQAFLDKWBQAJI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(Cc2c(c(n[nH]2)C(F)(F)F)C(=O)C1)C
CACTVS 3.370	CC1(C)CC(=O)c2c(C1)[nH]nc2C(F)(F)F
ACDLabs 12.01	FC(F)(F)c2nnc1c2C(=O)CC(C1)(C)C

Name:

6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one

ZINC:

ZINC000052507720

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).