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- ChemComp-LJH: N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide) -

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Basic information

EntryDatabase: PDB chemical components / ID: LJH
NameName: N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)

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Chemical information

Composition
Formula: C30H35N5O4S2 / Number of atoms: 76 / Formula weight: 593.76 / Formal charge: 0
Others

3bgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LJH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BGC
History
Create componentNov 29, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(c1ccc(N)cc1)N(Cc2ccccc2)CCNCCN(Cc3ccccc3)S(=O)(=O)c4ccc(N)cc4
CACTVS 3.341Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)N

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SMILES CANONICAL

CACTVS 3.341Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(CCNCCN(Cc2ccccc2)S(=O)(=O)c3ccc(cc3)N)S(=O)(=O)c4ccc(cc4)N

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InChI

InChI 1.03InChI=1S/C30H35N5O4S2/c31-27-11-15-29(16-12-27)40(36,37)34(23-25-7-3-1-4-8-25)21-19-33-20-22-35(24-26-9-5-2-6-10-26)41(38,39)30-17-13-28(32)14-18-30/h1-18,33H,19-24,31-32H2

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InChIKey

InChI 1.03LGNWJMPLPCSVBL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)
OpenEye OEToolkits 1.5.04-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-(phenylmethyl)amino]ethylamino]ethyl]-N-(phenylmethyl)benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3bgc:
HIV-1 protease in complex with a benzyl decorated oligoamine

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