BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1C

Number of entries in BioLiP:

Chemical formula:

C21 H26 N8 O

InChI:

InChI=1S/C21H26N8O/c1-5-9-28-13-23-26-20(28)16-7-6-8-18(24-16)29-12-15-14(21(29)30)10-19(27(3)4)25-17(15)11-22-2/h6-8,10,13,22H,5,9,11-12H2,1-4H3

InChIKey:

XVKPIWUWUZOHIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCn1cnnc1c2cccc(n2)N3Cc4c(cc(nc4CNC)N(C)C)C3=O
CACTVS 3.385	CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)nc(cc4C3=O)N(C)C
ACDLabs 12.01	CCCn1cnnc1c1cccc(n1)N1Cc2c(cc(nc2CNC)N(C)C)C1=O

Name:

6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-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).