BioLiP

PDB

BioLiP

PDB CCD ID:

O3T

Number of entries in BioLiP:

Chemical formula:

C21 H26 Cl2 F2 N2 O3

InChI:

InChI=1S/C21H26Cl2F2N2O3/c22-13-18(28)26-14-15-5-11-27(12-6-15)19(29)20(7-9-21(24,25)10-8-20)30-17-3-1-16(23)2-4-17/h1-4,15H,5-14H2,(H,26,28)

InChIKey:

QAGCXBDXMLEBAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1OC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385	FC1(F)CCC(CC1)(Oc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl

Name:

2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide

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).