BioLiP

PDB

BioLiP

PDB CCD ID:

LJG

Number of entries in BioLiP:

Chemical formula:

C24 H39 N5 O4 S2

InChI:

InChI=1S/C24H39N5O4S2/c1-19(2)17-28(34(30,31)23-9-5-21(25)6-10-23)15-13-27-14-16-29(18-20(3)4)35(32,33)24-11-7-22(26)8-12-24/h5-12,19-20,27H,13-18,25-26H2,1-4H3

InChIKey:

BMXYVKCLBAGXOY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(cc1)N)S(=O)(=O)c2ccc(cc2)N
CACTVS 3.341	CC(C)CN(CCNCCN(CC(C)C)[S](=O)(=O)c1ccc(N)cc1)[S](=O)(=O)c2ccc(N)cc2
ACDLabs 10.04	O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CCNCCN(CC(C)C)S(=O)(=O)c2ccc(N)cc2

Name:

N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide]

ChEMBL:

CHEMBL490184

ZINC:

ZINC000040421642

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).