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- ChemComp-VSD: 3-Dehydrosphinganine -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: VSD
NameName: 3-Dehydrosphinganine / Synonyms: (2S,6E)-2-amino-1-hydroxyoctadec-6-en-3-one

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Chemical information

Composition
Formula: C18H37NO2 / Number of atoms: 58 / Formula weight: 299.492 / Formal charge: 0
Others

7k0k

Type: non-polymer / PDB classification: HETAIN / Three letter code: VSD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K0K
History
Create componentSep 11, 2020
Initial releaseFeb 24, 2021
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / 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

ACDLabs 12.01C(C(C(N)CO)=O)CCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)[CH](N)CO
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)C(CO)N

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)[C@H](CO)N

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InChI

InChI 1.03InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03KBUNOSOGGAARKZ-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-1-hydroxyoctadecan-3-one
OpenEye OEToolkits 2.0.7(2~{S})-2-azanyl-1-oxidanyl-octadecan-3-one

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PDB entries

Showing all 1 items

PDB-7k0k:
Human serine palmitoyltransferase complex SPTLC1/SPLTC2/ssSPTa, 3KS-bound

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