BioLiP

PDB

BioLiP

PDB CCD ID:

A1LVI

Number of entries in BioLiP:

Chemical formula:

C21 H18 N4 O2

InChI:

InChI=1S/C21H18N4O2/c22-21-18(4-3-11-24-21)19-13-17(25-27-19)12-15-6-8-16(9-7-15)14-26-20-5-1-2-10-23-20/h1-11,13H,12,14H2,(H2,22,24)

InChIKey:

WSEKTEUGRLFBSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccnc(c1)OCc2ccc(cc2)Cc3cc(on3)c4cccnc4N
CACTVS 3.385	Nc1ncccc1c2onc(Cc3ccc(COc4ccccn4)cc3)c2

Name:

3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

ChEMBL:

CHEMBL4533578

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).