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- ChemComp-3WU: (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3WU
NameName: (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid

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Chemical information

Composition
Formula: C9H17NO3 / Number of atoms: 30 / Formula weight: 187.236 / Formal charge: 0
Others

4x1y

Type: peptide-like / PDB classification: ATOMP / Three letter code: 3WU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X1Y
History
Create componentDec 1, 2014
Initial releaseMar 25, 2015
Modify backboneNov 3, 2023
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

ACDLabs 12.01O=C(O)C(C(OC)C1NCCC1)C
CACTVS 3.385CO[CH]([CH](C)C(O)=O)[CH]1CCCN1
OpenEye OEToolkits 1.9.2CC(C(C1CCCN1)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]([C@@H](C)C(O)=O)[C@@H]1CCCN1
OpenEye OEToolkits 1.9.2C[C@H]([C@H]([C@@H]1CCCN1)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H17NO3/c1-6(9(11)12)8(13-2)7-4-3-5-10-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1

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InChIKey

InChI 1.03ZGUZUQVQUIZGGC-GJMOJQLCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
OpenEye OEToolkits 1.9.2(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid

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PDB entries

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