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- ChemComp-D6E: (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D6E
NameName: (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid

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Chemical information

Composition
Formula: C12H20N2O7 / Number of atoms: 41 / Formula weight: 304.296 / Formal charge: 0
Others

6fe5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D6E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FE5
History
Create componentDec 30, 2017
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)N[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)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7-,8-/m0/s1

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InChIKey

InChI 1.03BSGWCSGMXAVYRT-YUMQZZPRSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6fe5:
X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a inhibitor JHU 2249

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