BioLiP

PDB

BioLiP

PDB CCD ID:

NCQ

Number of entries in BioLiP:

Chemical formula:

C31 H41 N5 O2

InChI:

InChI=1S/C31H41N5O2/c37-30(13-19-35-15-5-1-2-6-16-35)32-26-11-9-24-21-25-10-12-27(23-29(25)34-28(24)22-26)33-31(38)14-20-36-17-7-3-4-8-18-36/h9-12,21-23H,1-8,13-20H2,(H,32,37)(H,33,38)

InChIKey:

MSWYQCALXGGGBX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCCCC4)NC(=O)CCN5CCCCCC5
CACTVS 3.341	O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2
ACDLabs 10.04	O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCCCCC4)CCN5CCCCCC5

Name:

3,6-Bis[3-(azepan-1-yl)propionamido]acridine;
N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide)

ChEMBL:

CHEMBL82008

ZINC:

ZINC000013557558

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).