BioLiP

PDB

BioLiP

PDB CCD ID:

XZY

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl F3 N3 O3

InChI:

InChI=1S/C12H13ClF3N3O3/c13-9-2-1-8(22-9)10(20)18-3-5-19(6-4-18)11(21)17-7-12(14,15)16/h1-2H,3-7H2,(H,17,21)

InChIKey:

YBLRUYIQMNBZAS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(oc1C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F)Cl
ACDLabs 12.01	N(CC(F)(F)F)C(N2CCN(C(=O)c1ccc(Cl)o1)CC2)=O
CACTVS 3.385	FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2

Name:

4-(5-chlorofuran-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).