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- ChemComp-PCO: 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: PCO
NameName: 2,4-dihydroxy-N-[2-(2-mercapto-vinylcarbamoyl)-ethyl]-3,3-dimethyl-butyramide
Synonyms: PANTOTHENOYLAMINOETHENETHIOL

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Chemical information

Composition
Formula: C11H20N2O4S / Number of atoms: 38 / Formula weight: 276.353 / Formal charge: 0
Others

1mvn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PCO / Model coordinates PDB-ID: 1MVN
History
Create componentOct 1, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(N\C=C/S)CCNC(=O)C(O)C(C)(C)CO
CACTVS 3.341CC(C)(CO)[CH](O)C(=O)NCCC(=O)NC=CS
OpenEye OEToolkits 1.5.0CC(C)(CO)C(C(=O)NCCC(=O)NC=CS)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N\C=C/S
OpenEye OEToolkits 1.5.0CC(C)(CO)[C@H](C(=O)NCCC(=O)N\C=C/S)O

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InChI

InChI 1.03InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1

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InChIKey

InChI 1.03GVPONLWGQFZYSV-UDIARPCQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-{[(Z)-2-sulfanylethenyl]amino}propyl)butanamide
OpenEye OEToolkits 1.5.0(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-[[(Z)-2-sulfanylethenyl]amino]propyl]butanamide

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PDB entries

Showing all 1 items

PDB-1mvn:
PPC decarboxylase mutant C175S complexed with pantothenoylaminoethenethiol

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