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- ChemComp-EG0: 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EG0
NameName: 2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanoic acid

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Chemical information

Composition
Formula: C11H19NO3S / Number of atoms: 35 / Formula weight: 245.338 / Formal charge: 0
Others

6lj8

Type: non-polymer / PDB classification: HETAIN / Three letter code: EG0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LJ8
History
Create componentDec 17, 2019
Initial releaseDec 16, 2020
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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)CC(O)=O
OpenEye OEToolkits 2.0.7CC(CS)C(=O)N1CCC(CC1)CC(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C11H19NO3S/c1-8(7-16)11(15)12-4-2-9(3-5-12)6-10(13)14/h8-9,16H,2-7H2,1H3,(H,13,14)/t8-/m1/s1

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InChIKey

InChI 1.03FPXOJLHTOWZYDD-MRVPVSSYSA-N

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PDB entries

Showing all 1 items

PDB-6lj8:
Crystal structure of NDM-1 in complex with D-captopril derivative wss04134

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