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- ChemComp-PAZ: N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: PAZ
NameName: N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine

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Chemical information

Composition
Formula: C9H18NO8P / Number of atoms: 37 / Formula weight: 299.215 / Formal charge: 0
Others

3bf3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PAZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BF3
History
Create componentDec 5, 2007
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=P(OCC(C(O)C(=O)NCCC(=O)O)(C)C)(O)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(O)=O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1

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InChIKey

InChI 1.03XHFVGHPGDLDEQO-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine
OpenEye OEToolkits 1.5.03-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoic acid

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PDB entries

Showing all 5 items

PDB-2zsa:
Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with ADP and Phosphopantothenate

PDB-3aez:
Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with GDP and Phosphopantothenate

PDB-3bf3:
Type III pantothenate kinase from Thermotoga maritima complexed with product phosphopantothenate

PDB-5kpz:
PANK3-ADP-PhosphoPantothenate complex

PDB-6ai9:
Cab2 mutant-H337A complex with phosphopantothenate

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