BioLiP

PDB

BioLiP

PDB CCD ID:

LFJ

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O4

InChI:

InChI=1S/C15H16N2O4/c1-11(18)16-5-2-6-17(8-7-16)15(19)12-3-4-13-14(9-12)21-10-20-13/h2-5,9H,6-8,10H2,1H3

InChIKey:

BVVWUNAJSHTQLD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)N1CCN(CC=C1)C(=O)c2ccc3c(c2)OCO3
CACTVS 3.385	CC(=O)N1CCN(CC=C1)C(=O)c2ccc3OCOc3c2
ACDLabs 12.01	N1(CCN(C=CC1)C(C)=O)C(=O)c2cc3c(cc2)OCO3

Name:

1-[4-(2H-1,3-benzodioxole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-diazepin-1-yl]ethan-1-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).