BioLiP

PDB

BioLiP

PDB CCD ID:

OCK

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O2

InChI:

InChI=1S/C15H20N2O2/c1-4-10-15(3)14(19)16-12-9-7-6-8-11(12)13(18)17(15)5-2/h6-9H,4-5,10H2,1-3H3,(H,16,19)/t15-/m1/s1

InChIKey:

QTYBGLRTPWRNRA-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC1(C(=O)Nc2ccccc2C(=O)N1CC)C
CACTVS 3.385	CCC[C]1(C)N(CC)C(=O)c2ccccc2NC1=O
OpenEye OEToolkits 2.0.7	CCC[C@@]1(C(=O)Nc2ccccc2C(=O)N1CC)C
CACTVS 3.385	CCC[C@@]1(C)N(CC)C(=O)c2ccccc2NC1=O

Name:

(3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione

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).