BioLiP

PDB

BioLiP

PDB CCD ID:

SZU

Number of entries in BioLiP:

Chemical formula:

C21 H21 F N6 O2

InChI:

InChI=1S/C21H21FN6O2/c22-14-4-3-9-24-17(14)12-25-21(29)18-13-30-20(28-18)8-11-23-10-7-19-26-15-5-1-2-6-16(15)27-19/h1-6,9,13,23H,7-8,10-12H2,(H,25,29)(H,26,27)

InChIKey:

KNYVRFXIVWUGBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[nH]c(n2)CCNCCc3nc(co3)C(=O)NCc4c(cccn4)F
CACTVS 3.385	Fc1cccnc1CNC(=O)c2coc(CCNCCc3[nH]c4ccccc4n3)n2

Name:

2-[2-[2-(1~{H}-benzimidazol-2-yl)ethylamino]ethyl]-~{N}-[(3-fluoranylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

ChEMBL:

CHEMBL4596566

DrugBank:

DB17692

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).