BioLiP

PDB

BioLiP

PDB CCD ID:

A1EMT

Number of entries in BioLiP:

Chemical formula:

C24 H24 F3 N3 O

InChI:

InChI=1S/C24H24F3N3O/c1-3-30-22(16-8-5-4-6-9-16)21(15-28-30)23(31)29(2)20-13-18(14-20)17-10-7-11-19(12-17)24(25,26)27/h4-12,15,18,20H,3,13-14H2,1-2H3/t18-,20+

InChIKey:

VWSNDEZRLZHMNM-PUZFROQSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1ncc(C(=O)N(C)[C@@H]2C[C@@H](C2)c3cccc(c3)C(F)(F)F)c1c4ccccc4
CACTVS 3.385	CCn1ncc(C(=O)N(C)[CH]2C[CH](C2)c3cccc(c3)C(F)(F)F)c1c4ccccc4
OpenEye OEToolkits 2.0.7	CCn1c(c(cn1)C(=O)N(C)C2CC(C2)c3cccc(c3)C(F)(F)F)c4ccccc4

Name:

1-ethyl-~{N}-methyl-5-phenyl-~{N}-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]pyrazole-4-carboxamide

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).