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- ChemComp-MV2: (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: MV2
NameName: (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synonyms: L-Pantothenol

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Chemical information

Composition
Formula: C9H19NO4 / Number of atoms: 33 / Formula weight: 205.251 / Formal charge: 0
Others

3avp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MV2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AVP
History
Create componentMar 15, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01O=C(NCCCO)C(O)C(C)(C)CO
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCCO
OpenEye OEToolkits 1.7.0CC(C)(CO)C(C(=O)NCCCO)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(CO)[C@H](O)C(=O)NCCCO
OpenEye OEToolkits 1.7.0CC(C)(CO)[C@@H](C(=O)NCCCO)O

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InChI

InChI 1.03InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m1/s1

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InChIKey

InChI 1.03SNPLKNRPJHDVJA-SSDOTTSWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
OpenEye OEToolkits 1.7.0(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide

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PDB entries

Showing all 1 items

PDB-3avp:
Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with Pantothenol

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