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- ChemComp-5PU: 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5PU
NameName: 4-[(2~{R})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
Synonyms: JHU242

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Chemical information

Composition
Formula: C13H15NO6 / Number of atoms: 35 / Formula weight: 281.261 / Formal charge: 0
Others

5ely

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ELY
History
Create componentNov 5, 2015
Initial releaseApr 27, 2016
Modify synonymsMar 1, 2021
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 3.385ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(ccc1CC(CCC(=O)NO)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385ONC(=O)CC[C@H](Cc1ccc(cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(ccc1C[C@@H](CCC(=O)NO)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1

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InChIKey

InChI 1.03VUDGMYIWOPKVSL-SNVBAGLBSA-N

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PDB entries

Showing all 1 items

PDB-5ely:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a hydroxamate inhibitor JHU242

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