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- ChemComp-DHG: PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER -

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Basic information

EntryDatabase: PDB chemical components / ID: DHG
NameName: phosphonic acid 2-dodecanoylamino-hexyl ester propyl ester

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Chemical information

Composition
Formula: C20H42NO6P / Number of atoms: 70 / Formula weight: 423.524 / Formal charge: 0
Others

5p2p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DHG / Model coordinates PDB-ID: 5P2P
History
Create componentJul 8, 1999
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(NC(=O)CCCCCCCCCCC)CCCC)(OCCO)O
CACTVS 3.341CCCCCCCCCCCC(=O)N[CH](CCCC)CO[P](O)(=O)OCCO
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)NC(CCCC)COP(=O)(O)OCCO

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@](O)(=O)OCCO
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@@](=O)(O)OCCO

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InChI

InChI 1.03InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1

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InChIKey

InChI 1.03SLLQAGCLXXPCKZ-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-(dodecanoylamino)hexyl 2-hydroxyethyl hydrogen (R)-phosphate
OpenEye OEToolkits 1.5.0[(2R)-2-(dodecanoylamino)hexyl] 2-hydroxyethyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5p2p:
X-RAY STRUCTURE OF PHOSPHOLIPASE A2 COMPLEXED WITH A SUBSTRATE-DERIVED INHIBITOR

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