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- ChemComp-8NT: 3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfoni... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8NT
NameName: 3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid

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Chemical information

Composition
Formula: C11H21NO4S3 / Number of atoms: 40 / Formula weight: 327.484 / Formal charge: 0
Others

5n5j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8NT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N5J
History
Create componentFeb 14, 2017
Initial releaseNov 1, 2017
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[S](=O)(=O)CCCNC(=O)CCCC[CH]1CCSS1
OpenEye OEToolkits 2.0.6C1CSSC1CCCCC(=O)NCCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)CCCNC(=O)CCCC[C@H]1CCSS1
OpenEye OEToolkits 2.0.6C1CSS[C@H]1CCCCC(=O)NCCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)/t10-/m0/s1

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InChIKey

InChI 1.03SZYIEKXYLQGLFW-JTQLQIEISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-5n5j:
Human MMP12 in complex with 3-(5-(1,2-dithiolan-3-yl)pentanamido)propane-1-sulfonate

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