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- ChemComp-L6K: (2~{S})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: L6K
NameName: (2~{S})-3-[4-[[5-(aminomethyl)furan-3-yl]methoxy]phenyl]-2-(methylamino)propanoic acid

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Chemical information

Composition
Formula: C16H20N2O4 / Number of atoms: 42 / Formula weight: 304.341 / Formal charge: 0
Others

6s6y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L6K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S6Y
History
Create componentJul 23, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / 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 3.385CN[CH](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CNC(Cc1ccc(cc1)OCc2cc(oc2)CN)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](Cc1ccc(OCc2coc(CN)c2)cc1)C(O)=O
OpenEye OEToolkits 2.0.7CN[C@@H](Cc1ccc(cc1)OCc2cc(oc2)CN)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H20N2O4/c1-18-15(16(19)20)7-11-2-4-13(5-3-11)21-9-12-6-14(8-17)22-10-12/h2-6,10,15,18H,7-9,17H2,1H3,(H,19,20)/t15-/m0/s1

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InChIKey

InChI 1.03QGZKJFPEUIZHQR-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-6s6y:
X-ray crystal structure of the formyltransferase/hydrolase complex (FhcABCD) from Methylorubrum extorquens in complex with methylofuran

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