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- ChemComp-76I: (2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 76I
NameName: (2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid
Synonyms: 2-hydroxy-2-(hydroxy(isopropyl)amino)acetate; (2S)-2-Hydroxy-2-[hydroxy(propan-2-yl)amino]acetic acid; 87438397

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Chemical information

Composition
Formula: C5H11NO4 / Number of atoms: 21 / Formula weight: 149.145 / Formal charge: 0
Others

7pcl

Type: non-polymer / PDB classification: HETAIN / Three letter code: 76I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PCL
History
Create componentAug 4, 2021
Initial releaseAug 10, 2022
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 3.385CC(C)N(O)[CH](O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)N(C(C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)N(O)[C@@H](O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)N([C@H](C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C5H11NO4/c1-3(2)6(10)4(7)5(8)9/h3-4,7,10H,1-2H3,(H,8,9)/t4-/m0/s1

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InChIKey

InChI 1.03SAXCDYFGYFOTMB-BYPYZUCNSA-N

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PDB entries

Showing all 1 items

PDB-7pcl:
BurG (holo) in complex with 2-hydroxy-2-(hydroxy(isopropyl)amino)acetate (11): Biosynthesis of cyclopropanolrings in bacterial toxins

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