BioLiP

PDB

BioLiP

PDB CCD ID:

RW7

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O2

InChI:

InChI=1S/C14H18N2O2/c1-4-9-14(2)13(18)15-11-8-6-5-7-10(11)12(17)16(14)3/h5-8H,4,9H2,1-3H3,(H,15,18)/t14-/m0/s1

InChIKey:

CNQOZARVGPMUHF-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O
ACDLabs 12.01	N2c1ccccc1C(=O)N(C)C(C)(CCC)C2=O
OpenEye OEToolkits 2.0.6	CCC[C@]1(C(=O)Nc2ccccc2C(=O)N1C)C
OpenEye OEToolkits 2.0.6	CCCC1(C(=O)Nc2ccccc2C(=O)N1C)C
CACTVS 3.385	CCC[C@]1(C)N(C)C(=O)c2ccccc2NC1=O

Name:

(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-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).