BioLiP

PDB

BioLiP

PDB CCD ID:

FKV

Number of entries in BioLiP:

Chemical formula:

C16 H12 F6 N4 O2

InChI:

InChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1

InChIKey:

OQMRFLKHFNZIRH-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01	c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CC(F)(F)F
OpenEye OEToolkits 2.0.6	CC(c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3
OpenEye OEToolkits 2.0.6	C[C@@H](c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3
CACTVS 3.385	C[C@H](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F

Name:

3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

ChEMBL:

CHEMBL4217892

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).