BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O

InChI:

InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1

InChIKey:

BBPWQLMHOSRDMA-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1CC(=O)Nc2ccccc2N1
ACDLabs 12.01	CC1Nc2c(NC(C1)=O)cccc2
CACTVS 3.385	C[CH]1CC(=O)Nc2ccccc2N1
CACTVS 3.385 OpenEye OEToolkits 1.9.2	C[C@@H]1CC(=O)Nc2ccccc2N1

Name:

(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-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).