BioLiP

PDB

BioLiP

PDB CCD ID:

R14

Number of entries in BioLiP:

Chemical formula:

C43 H47 N11 O2

InChI:

InChI=1S/C43H47N11O2/c1-5-51(6-2)21-19-42(55)44-34-13-9-11-30(24-34)40-28-53(49-47-40)36-17-15-32-23-33-16-18-37(27-39(33)46-38(32)26-36)54-29-41(48-50-54)31-12-10-14-35(25-31)45-43(56)20-22-52(7-3)8-4/h9-18,23-29H,5-8,19-22H2,1-4H3,(H,44,55)(H,45,56)

InChIKey:

HZKPUBMHIBOFRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3)n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6cc7)CCN(CC)CC
OpenEye OEToolkits 1.7.0	CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(c7)NC(=O)CCN(CC)CC
CACTVS 3.370	CCN(CC)CCC(=O)Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7

Name:

N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide];
triazole-acridine conjugate

ZINC:

ZINC000098209341

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).