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- ChemComp-EFF: 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: EFF
NameName: 1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide

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Chemical information

Composition
Formula: C10H18N2O2S / Number of atoms: 33 / Formula weight: 230.327 / Formal charge: 0
Others

6lj6

Type: non-polymer / PDB classification: HETAIN / Three letter code: EFF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LJ6
History
Create componentDec 17, 2019
Initial releaseDec 16, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 3.385C[CH](CS)C(=O)N1CCC(CC1)C(N)=O
OpenEye OEToolkits 2.0.7CC(CS)C(=O)N1CCC(CC1)C(=O)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](CS)C(=O)N1CCC(CC1)C(N)=O
OpenEye OEToolkits 2.0.7C[C@H](CS)C(=O)N1CCC(CC1)C(=O)N

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InChI

InChI 1.03InChI=1S/C10H18N2O2S/c1-7(6-15)10(14)12-4-2-8(3-5-12)9(11)13/h7-8,15H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1

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InChIKey

InChI 1.03OHKVCMUJTCAISN-SSDOTTSWSA-N

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PDB entries

Showing all 1 items

PDB-6lj6:
Crystal structure of NDM-1 in complex with D-captopril derivative wss05008

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