BioLiP

PDB

BioLiP

PDB CCD ID:

A1IA0

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O3

InChI:

InChI=1S/C21H22N2O3/c24-20-14-26-19-7-6-17(13-18(19)22-20)21(25)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2,(H,22,24)

InChIKey:

HMRLNXQKADQRFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1COc2ccc(cc2N1)C(=O)N3CCC(CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc4c(c3)NC(=O)CO4

Name:

6-[4-(phenylmethyl)piperidin-1-yl]carbonyl-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).