BioLiP

PDB

BioLiP

PDB CCD ID:

XLY

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O

InChI:

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

InChIKey:

XOMCUECONFZUOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CNc2ccccc2C(=O)N1
ACDLabs 12.01	N2C(c1ccccc1NCC2C)=O
CACTVS 3.385	C[CH]1CNc2ccccc2C(=O)N1
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@H]1CNc2ccccc2C(=O)N1

Name:

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