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- ChemComp-LP4: 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: LP4
NameName: 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose

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Chemical information

Composition
Formula: C34H66NO12P / Number of atoms: 114 / Formula weight: 711.861 / Formal charge: 0
Others

2e59

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LP4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2E59
History
Create componentDec 26, 2006
Modify descriptorJun 4, 2011
Other modificationJan 8, 2013
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)OC1C(OC(O)C(NC(=O)CC(O)CCCCCCCCCCC)C1OC(=O)CC(O)CCCCCCCCCCC)CO
CACTVS 3.370CCCCCCCCCCC[CH](O)CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1OC(=O)C[CH](O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O

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InChI

InChI 1.03InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(47-48(42,43)44)28(25-36)45-34(31)41)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1

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InChIKey

InChI 1.03AJRPJFBMHCTNGK-XQJZMFRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranose
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-oxidanyl-5-[[(3R)-3-oxidanyltetradecanoyl]amino]-3-phosphonooxy-oxan-4-yl] (3R)-3-oxidanyltetradecanoate

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PDB entries

Showing all 7 items

2e59

3mu3

3vq1

3vq2

4g8a

4lkv

5ijd

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