BioLiP

PDB

BioLiP

PDB CCD ID:

G9H

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O

InChI:

InChI=1S/C13H16N4O/c1-16(2)8-11-15-10-5-3-4-9-12(10)17(11)7-6-14-13(9)18/h3-5H,6-8H2,1-2H3,(H,14,18)

InChIKey:

QRQMULXVGGGLGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CN(C)Cc1nc2cccc3C(=O)NCCn1c23
OpenEye OEToolkits 1.7.0	CN(C)Cc1nc2cccc3c2n1CCNC3=O

Name:

2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one

ZINC:

ZINC000013858429

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).