BioLiP

PDB

BioLiP

PDB CCD ID:

QXN

Number of entries in BioLiP:

Chemical formula:

C19 H29 N3 O2

InChI:

InChI=1S/C19H29N3O2/c1-4-19(5-2,15-23)18(24)20-17-8-6-7-16(13-17)14-22-11-9-21(3)10-12-22/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,20,24)

InChIKey:

PBQJLTCTNSPMSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1
OpenEye OEToolkits 2.0.7	CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)C

Name:

2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide

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).