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BioLiP

PDB CCD ID: LJG
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(cc1)N)S(=O)(=O)c2ccc(cc2)N
CACTVS 3.341CC(C)CN(CCNCCN(CC(C)C)[S](=O)(=O)c1ccc(N)cc1)[S](=O)(=O)c2ccc(N)cc2
ACDLabs 10.04O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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