BioLiP

PDB

BioLiP

PDB CCD ID:

I47

Number of entries in BioLiP:

Chemical formula:

C20 H20 Cl N5 O2

InChI:

InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)

InChIKey:

CATQHDWESBRRQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl
CACTVS 3.341	OCC(=O)N1CCC(CC1)c2n[nH]c(c3ccc(Cl)cc3)c2c4ccncn4
ACDLabs 10.04	O=C(N4CCC(c2nnc(c1ccc(Cl)cc1)c2c3ncncc3)CC4)CO

Name:

2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol

ChEMBL:

CHEMBL1090173

DrugBank:

DB07943

ZINC:

ZINC000006718469

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).