BioLiP

PDB

BioLiP

PDB CCD ID:

QXK

Number of entries in BioLiP:

Chemical formula:

C29 H35 N3 O2

InChI:

InChI=1S/C29H35N3O2/c1-3-29(4-2,22-33)28(34)30-26-13-7-9-23(19-26)20-31-15-17-32(18-16-31)21-25-12-8-11-24-10-5-6-14-27(24)25/h5-14,19,22H,3-4,15-18,20-21H2,1-2H3,(H,30,34)

InChIKey:

AGJXNYANCJMTSI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4ccccc34)c1
OpenEye OEToolkits 2.0.7	CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)Cc3cccc4c3cccc4

Name:

2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-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).