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- ChemComp-9DU: (2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 9DU
NameName: (2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide

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Chemical information

Composition
Formula: C11H15NOS / Number of atoms: 29 / Formula weight: 209.308 / Formal charge: 0
Others

5zj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9DU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZJ7
History
Create componentMar 20, 2018
Initial releaseMar 20, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385C[CH](CS)C(=O)NCc1ccccc1
OpenEye OEToolkits 2.0.6CC(CS)C(=O)NCc1ccccc1

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CS)C(=O)NCc1ccccc1
OpenEye OEToolkits 2.0.6C[C@@H](CS)C(=O)NCc1ccccc1

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InChI

InChI 1.03InChI=1S/C11H15NOS/c1-9(8-14)11(13)12-7-10-5-3-2-4-6-10/h2-6,9,14H,7-8H2,1H3,(H,12,13)/t9-/m0/s1

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InChIKey

InChI 1.03OOFLQSFFPITNLC-VIFPVBQESA-N

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PDB entries

Showing all 1 items

PDB-5zj7:
Crystal structure of NDM-1 in complex with D-captopril derivative CY22

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