Chemical Components in the PDB

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H1I : Summary

Code

H1I

One-letter code

X

Molecule name

N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-[3-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methyl-carbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenyl-hexanamide

Formula

C31 H30 N4 O4 S2

Formal charge

0

Molecular weight

586.724 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 CC(=NNc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
SMILES OpenEye OEToolkits 1.7.6 CC(=NNc1nc2ccccc2s1)c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5
Canonical SMILES CACTVS 3.370 C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=N\Nc1nc2ccccc2s1)/c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5
H1I

wwPDB Information

Atom count

71 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned