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- ChemComp-8F4: (3~{S})-3-azanylazepan-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 8F4
NameName: (3~{S})-3-azanylazepan-2-one

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Chemical information

Composition
Formula: C6H12N2O / Number of atoms: 21 / Formula weight: 128.172 / Formal charge: 0
Others

5m49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8F4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M49
History
Create componentOct 19, 2016
Other modificationNov 7, 2016
Initial releaseApr 19, 2017
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 3.385N[CH]1CCCCNC1=O
OpenEye OEToolkits 2.0.6C1CCNC(=O)C(C1)N

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CCCCNC1=O
OpenEye OEToolkits 2.0.6C1CCNC(=O)[C@H](C1)N

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InChI

InChI 1.03InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1

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InChIKey

InChI 1.03BOWUOGIPSRVRSJ-YFKPBYRVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S})-3-azanylazepan-2-one

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PDB entries

Showing all 1 items

PDB-5m49:
Alpha-amino epsilon-caprolactam racemase in complex with PLP and D/L alpha amino epsilon-caprolactam (internal aldimine)

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