BioLiP

PDB

BioLiP

PDB CCD ID:

P51

Number of entries in BioLiP:

Chemical formula:

C25 H31 I N2 O2

InChI:

InChI=1S/C25H31IN2O2/c1-3-28(4-2)22-12-14-27(15-13-22)19-21-17-20(18-24(26)25(21)29)9-8-16-30-23-10-6-5-7-11-23/h5-7,10-11,17-18,22,29H,3-4,12-16,19H2,1-2H3

InChIKey:

QHQZDNCRBPFORJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3
OpenEye OEToolkits 1.9.2	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3
ACDLabs 12.01	Ic2c(O)c(cc(C#CCOc1ccccc1)c2)CN3CCC(N(CC)CC)CC3

Name:

2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol

ZINC:

ZINC000098209287

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).