BioLiP

PDB

BioLiP

PDB CCD ID:

PFO

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N7 O

InChI:

InChI=1S/C22H22FN7O/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27)

InChIKey:

XPWHRQHBPRSUAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2c(n(cn2)C3CCN(CC3)Cc4ccon4)c5ccnc(n5)N)F
ACDLabs 12.01	Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C5CCN(Cc4nocc4)CC5
CACTVS 3.385	Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCN(CC4)Cc5ccon5

Name:

4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine

ChEMBL:

CHEMBL4128865

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).