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- ChemComp-D8L: (2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: D8L
NameName: (2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid

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Chemical information

Composition
Formula: C12H13NO2S / Number of atoms: 29 / Formula weight: 235.302 / Formal charge: 0
Others

6kfw

Type: non-polymer / PDB classification: HETAIN / Three letter code: D8L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KFW
History
Create componentJul 19, 2019
Modify coordinatesDec 25, 2019
Initial releaseJul 15, 2020
External linksUniChem / ChemSpider / 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 3.385CS[CH](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7CSC(Cc1c[nH]c2c1cccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CS[C@H](Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7CS[C@H](Cc1c[nH]c2c1cccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m1/s1

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InChIKey

InChI 1.03ZGMAESWNIVTLJE-LLVKDONJSA-N

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PDB entries

Showing all 1 items

PDB-6kfw:
The cytochrome P450 enzyme CxnD for C-S bond formation in chuangxinmycin biosynthesis

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