BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7Z

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3 O3

InChI:

InChI=1S/C25H27N3O3/c1-16-6-7-18(14-28-10-4-3-5-11-28)12-20(16)25-24(17(2)31-27-25)19-8-9-21-22(13-19)30-15-23(29)26-21/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,26,29)

InChIKey:

GCVYFXYBQCKHCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1c2c(c(on2)C)c3ccc4c(c3)OCC(=O)N4)CN5CCCCC5
CACTVS 3.385	Cc1onc(c2cc(CN3CCCCC3)ccc2C)c1c4ccc5NC(=O)COc5c4

Name:

7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one

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).