BioLiP

PDB

BioLiP

PDB CCD ID:

KUI

Number of entries in BioLiP:

Chemical formula:

C16 H12 F3 N3 O3

InChI:

InChI=1S/C16H12F3N3O3/c1-2-25-15(24)11-8-20-22-13(23)7-12(21-14(11)22)9-3-5-10(6-4-9)16(17,18)19/h3-8,21H,2H2,1H3

InChIKey:

TWBQZWQWRZJYPA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)C1=CC(=O)n2ncc(c2N1)C(=O)OCC
CACTVS 3.385	CCOC(=O)c1cnn2C(=O)C=C(Nc12)c3ccc(cc3)C(F)(F)F

Name:

ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate

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).