BioLiP

PDB

BioLiP

PDB CCD ID:

AR1

Number of entries in BioLiP:

Chemical formula:

C20 H28 N11 O4

InChI:

InChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1

InChIKey:

PFRKDKQPQSBYQX-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O
ACDLabs 10.04	O=C(c1nc(NC=O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C)C)n(c2)C)n(c3)C
CACTVS 3.341	Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C

Name:

(2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1 H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM;
TRI-IMIDAZOLE DNA MINOR GROOVE BINDER;
AR-1-144

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).