BioLiP

PDB

BioLiP

PDB CCD ID:

N1R

Number of entries in BioLiP:

Chemical formula:

C20 H28 Cl2 N2 O3

InChI:

InChI=1S/C20H28Cl2N2O3/c1-20(2,27-17-7-5-16(22)6-8-17)19(26)24-12-9-15(10-13-24)4-3-11-23-18(25)14-21/h5-8,15H,3-4,9-14H2,1-2H3,(H,23,25)

InChIKey:

DKMHFOFPXSXLSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)N1CCC(CC1)CCCNC(=O)CCl)Oc2ccc(cc2)Cl
CACTVS 3.385	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CCCNC(=O)CCl)CC2

Name:

2-chloranyl-N-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]propyl]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).