BioLiP

PDB

BioLiP

PDB CCD ID:

WSM

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O2

InChI:

InChI=1S/C11H14N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,6-8,12H2

InChIKey:

HKOUXYKBIBMSMY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)N(C(=O)CO2)CCCN
CACTVS 3.385	NCCCN1C(=O)COc2ccccc12
ACDLabs 12.01	NCCCN2c1c(cccc1)OCC2=O

Name:

4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one

ZINC:

ZINC000011568785

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).