BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3U

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O2

InChI:

InChI=1S/C19H21N5O2/c25-16-6-9-24(10-7-16)13-15-2-3-17(12-20-15)26-19-4-1-14(11-21-19)18-5-8-22-23-18/h1-5,8,11-12,16,25H,6-7,9-10,13H2,(H,22,23)

InChIKey:

UZAUVYWHEDBLBM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2
OpenEye OEToolkits 2.0.7	c1cc(ncc1c2ccn[nH]2)Oc3ccc(nc3)CN4CCC(CC4)O

Name:

1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol;
LIPID FRAGMENT

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).