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- ChemComp-BXK: (2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BXK
NameName: (2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid

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Chemical information

Composition
Formula: C12H19NO8 / Number of atoms: 40 / Formula weight: 305.281 / Formal charge: 0
Others

6ety

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BXK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ETY
History
Create componentOct 27, 2017
Initial releaseNov 7, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)O)NC(=O)OC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@@H](NC(=O)O[C@@H](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)C[C@H](C(=O)O)NC(=O)O[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1

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InChIKey

InChI 1.03WQDZXAWSGIQGKR-SFYZADRCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid

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PDB entries

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PDB-6ety:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor JHU3371

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