BioLiP

PDB

BioLiP

PDB CCD ID:

P86

Number of entries in BioLiP:

Chemical formula:

C16 H24 I2 N2 O

InChI:

InChI=1S/C16H24I2N2O/c1-3-20(4-2)14-5-7-19(8-6-14)11-12-9-13(17)10-15(18)16(12)21/h9-10,14,21H,3-8,11H2,1-2H3

InChIKey:

YZPXNEXVQURJCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)C1CCN(CC1)Cc2cc(I)cc(I)c2O
ACDLabs 12.01	Ic1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2
OpenEye OEToolkits 1.9.2	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)I

Name:

2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL

ZINC:

ZINC000098209295

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).