BioLiP

PDB

BioLiP

PDB CCD ID:

5FF

Number of entries in BioLiP:

Chemical formula:

C24 H25 F3 N4 O2

InChI:

InChI=1S/C24H25F3N4O2/c1-3-15-4-8-17(9-5-15)20-12-21(24(25,26)27)31-22(30-20)19(14-29-31)23(32)28-13-16-6-10-18(33-2)11-7-16/h4-11,14,20-21,30H,3,12-13H2,1-2H3,(H,28,32)/t20-,21+/m1/s1

InChIKey:

YSDVNFWVVPHGFX-RTWAWAEBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cc4)OC)N2)C(F)(F)F
CACTVS 3.385	CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)C(F)(F)F
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cc4)OC)N2)C(F)(F)F
ACDLabs 12.01	C2(c1ccc(CC)cc1)Nc3c(cnn3C(C2)C(F)(F)F)C(=O)NCc4ccc(OC)cc4
CACTVS 3.385	CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)C(F)(F)F

Name:

(5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

ChEMBL:

CHEMBL5276560

ZINC:

ZINC000009410433

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).