BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7X

Number of entries in BioLiP:

Chemical formula:

C25 H23 N5 O2

InChI:

InChI=1S/C25H23N5O2/c1-16-5-6-17(12-27-19-4-3-9-26-13-19)10-20(16)24-25(30(2)15-28-24)18-7-8-21-22(11-18)32-14-23(31)29-21/h3-11,13,15,27H,12,14H2,1-2H3,(H,29,31)

InChIKey:

APUAYMXUHLOPLQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)CNc5cccnc5
CACTVS 3.385	Cn1cnc(c2cc(CNc3cccnc3)ccc2C)c1c4ccc5NC(=O)COc5c4

Name:

7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-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).