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- ChemComp-WKM: (2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: WKM
NameName: (2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one

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Chemical information

Composition
Formula: C9H18N2O2 / Number of atoms: 31 / Formula weight: 186.251 / Formal charge: 0
Others

5ryb

Type: non-polymer / PDB classification: HETAIN / Three letter code: WKM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RYB
History
Create componentOct 30, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C1OCCN(C(C(C(C)C)N)=O)C1
CACTVS 3.385CC(C)[CH](N)C(=O)N1CCOCC1
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N1CCOCC1)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](N)C(=O)N1CCOCC1
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N1CCOCC1)N

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InChI

InChI 1.03InChI=1S/C9H18N2O2/c1-7(2)8(10)9(12)11-3-5-13-6-4-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1

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InChIKey

InChI 1.03GUDFDFVIXKMPIB-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-3-methyl-1-(morpholin-4-yl)butan-1-one
OpenEye OEToolkits 2.0.7(2~{S})-2-azanyl-3-methyl-1-morpholin-4-yl-butan-1-one

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PDB entries

Showing all 1 items

PDB-5ryb:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z927400026

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