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- ChemComp-FWO: (2S)-2-[[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: FWO
NameName: (2S)-2-[[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid

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Chemical information

Composition
Formula: C10H18N2O5 / Number of atoms: 35 / Formula weight: 246.26 / Formal charge: 0
Others

7cf6

Type: non-polymer / PDB classification: HETAIN / Three letter code: FWO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CF6
History
Create componentJun 25, 2020
Initial releaseDec 30, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / Nikkaji / PubChem / 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)C[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)O)NC(=O)CC(C(=O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1

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InChIKey

InChI 1.03IYJILWQAFPUBHP-BQBZGAKWSA-N

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PDB entries

Showing all 1 items

PDB-7cf6:
Crystal structure of Beta-aspartyl dipeptidase from thermophilic keratin degrading Fervidobacterium islandicum AW-1 in complex with beta-Asp-Leu dipeptide

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