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- ChemComp-2SK: (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2SK
NameName: (1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylthio)cyclopentane-1,2,3-triol

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Chemical information

Composition
Formula: C13H19NO3S / Number of atoms: 37 / Formula weight: 269.36 / Formal charge: 0
Others

2f7p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2SK / Model coordinates PDB-ID: 2F7P
History
Create componentJan 24, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / DrugBank / Nikkaji / 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 10.04OC2C(O)C(NCc1ccccc1)C(SC)C2O
CACTVS 3.341CS[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccccc2
OpenEye OEToolkits 1.5.0CSC1C(C(C(C1O)O)O)NCc2ccccc2

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SMILES CANONICAL

CACTVS 3.341CS[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCc2ccccc2
OpenEye OEToolkits 1.5.0CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)NCc2ccccc2

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InChI

InChI 1.03InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1

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InChIKey

InChI 1.03CHTYSDQNKZIWBZ-ZOLYEBIHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol
OpenEye OEToolkits 1.5.0(1R,2R,3R,4R,5S)-4-methylsulfanyl-5-(phenylmethylamino)cyclopentane-1,2,3-triol

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PDB entries

Showing all 1 items

PDB-2f7p:
Golgi alpha-mannosidase II complex with benzyl-mannostatin A

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