BioLiP

PDB

BioLiP

PDB CCD ID:

71Q

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl F3 N3 O3

InChI:

InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)

InChIKey:

OXKNHBBDOIMFFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(CCN(CC1)C(c2ccco2)=O)CC(=O)Nc3cc(C(F)(F)F)ccc3Cl
OpenEye OEToolkits 2.0.5	c1cc(oc1)C(=O)N2CCN(CC2)CC(=O)Nc3cc(ccc3Cl)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c3occc3)c1

Name:

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide

ChEMBL:

CHEMBL600764

ZINC:

ZINC000053193522

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).