BioLiP

PDB

BioLiP

PDB CCD ID:

Y2V

Number of entries in BioLiP:

Chemical formula:

C13 H16 F3 N3 O3

InChI:

InChI=1S/C13H16F3N3O3/c1-9-2-3-10(22-9)11(20)18-4-6-19(7-5-18)12(21)17-8-13(14,15)16/h2-3H,4-8H2,1H3,(H,17,21)

InChIKey:

RWJVYBNMCXCYMJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
ACDLabs 12.01	N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O)CC2
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F

Name:

4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-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).