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- ChemComp-EF9: (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: EF9
NameName: (3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid

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Chemical information

Composition
Formula: C10H17NO3S / Number of atoms: 32 / Formula weight: 231.312 / Formal charge: 0
Others

6lj4

Type: non-polymer / PDB classification: HETAIN / Three letter code: EF9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LJ4
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[CH](C1)C(O)=O
OpenEye OEToolkits 2.0.7CC(CS)C(=O)N1CCCC(C1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CS)C(=O)N1CCC[C@@H](C1)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](CS)C(=O)N1CCC[C@@H](C1)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-3-8(5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1

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InChIKey

InChI 1.03DZPFHBBJBWEEDM-SFYZADRCSA-N

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PDB entries

Showing all 1 items

PDB-6lj4:
Crystal structure of NDM-1 in complex with D-captopril derivative wss04146

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