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- ChemComp-27Q: N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butano... -

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Basic information

EntryDatabase: PDB chemical components / ID: 27Q
NameName: N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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Chemical information

Composition
Formula: C16H33N2O7P / Number of atoms: 59 / Formula weight: 396.416 / Formal charge: 0
Others

4m7x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 27Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M7X
History
Create componentSep 5, 2013
Initial releaseSep 3, 2014
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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(OCC(C(O)C(=O)NCCC(=O)NCCCCCCC)(C)C)(O)O
CACTVS 3.385CCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C16H33N2O7P/c1-4-5-6-7-8-10-17-13(19)9-11-18-15(21)14(20)16(2,3)12-25-26(22,23)24/h14,20H,4-12H2,1-3H3,(H,17,19)(H,18,21)(H2,22,23,24)/t14-/m0/s1

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InChIKey

InChI 1.03QTSWMJJVYAHWSJ-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 1.7.6[(3R)-4-[[3-(heptylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-4m7x:
Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog

PDB-6ebv:
Staphylococcus aureus Type II pantothenate kinase in complex with ADP and pantothenate analog Deoxy-N7-Pan

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