Chemical Components in the PDB

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LJH : Summary

Code

LJH

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)
OpenEye OEToolkits 1.5.0 4-amino-N-[2-[2-[(4-aminophenyl)sulfonyl-(phenylmethyl)amino]ethylamino]ethyl]-N-(phenylmethyl)benzenesulfonamide

Formula

C30 H35 N5 O4 S2

Formal charge

0

Molecular weight

593.76 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

LGNWJMPLPCSVBL-UHFFFAOYSA-N
LJH

wwPDB Information

Atom count

76 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned