BioLiP

PDB

BioLiP

PDB CCD ID:

T67

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O

InChI:

InChI=1S/C14H18N4O/c1-17-5-7-18(8-6-17)13(19)9-11-10-16-14-12(11)3-2-4-15-14/h2-4,10H,5-9H2,1H3,(H,15,16)

InChIKey:

XAAUHRXDRLNFFL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(CCN(CC1)C(=O)Cc2cnc3ncccc23)C
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)C(=O)Cc2c[nH]c3c2cccn3
CACTVS 3.385	CN1CCN(CC1)C(=O)Cc2c[nH]c3ncccc23

Name:

1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-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).