BioLiP

PDB

BioLiP

PDB CCD ID:

NCE

Number of entries in BioLiP:

Chemical formula:

C27 H33 N5 O4

InChI:

InChI=1S/C27H33N5O4/c33-26(5-7-31-9-13-35-14-10-31)28-22-3-1-20-17-21-2-4-23(19-25(21)30-24(20)18-22)29-27(34)6-8-32-11-15-36-16-12-32/h1-4,17-19H,5-16H2,(H,28,33)(H,29,34)

InChIKey:

PKCWQSROJQAQMV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCOCC4)CCN5CCOCC5
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCOCC4)NC(=O)CCN5CCOCC5
CACTVS 3.341	O=C(CCN1CCOCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCOCC5)cc4nc3c2

Name:

3,6-Bis[(3-morpholinopropionamido)] acridine;
N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)

ChEMBL:

CHEMBL421143

ZINC:

ZINC000026495604

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).