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- ChemComp-3V9: N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3V9
NameName: N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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Chemical information

Composition
Formula: C17H25N2O9P / Number of atoms: 54 / Formula weight: 432.362 / Formal charge: 0
Others

4wwg
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3V9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WWG
History
Create componentNov 12, 2014
Initial releaseAug 10, 2016
External linksUniChem / ChemSpider / PubChem / 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=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 1.9.2CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
OpenEye OEToolkits 1.9.2CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCc1ccc2c(c1)OCO2)O

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InChI

InChI 1.03InChI=1S/C17H25N2O9P/c1-17(2,9-28-29(23,24)25)15(21)16(22)18-6-5-14(20)19-8-11-3-4-12-13(7-11)27-10-26-12/h3-4,7,15,21H,5-6,8-10H2,1-2H3,(H,18,22)(H,19,20)(H2,23,24,25)/t15-/m0/s1

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InChIKey

InChI 1.03BHYGBZMPSWVNBD-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 1.9.2[(3R)-4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

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Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog

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