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- ChemComp-5PL: (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OX... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 5PL
NameName: (1R,4S,6R)-6-({[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}methyl)-4-hydroxy-1-{[(15-methylhexadecanoyl)oxy]methyl}-4-oxido-7-oxo-3,5-dioxa-8-aza-4-phosphaheptacos-1-yl 15-methylhexadecanoate

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Chemical information

Composition
Formula: C67H129N2O15P / Number of atoms: 214 / Formula weight: 1233.719 / Formal charge: 0
Others

2yev

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YEV
History
Create componentMar 31, 2011
Create componentMay 5, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C(OCC(OC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC(C(=O)NCCCCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1NC(=O)C)CO)CCCCCCCCCCCCCC(C)C
CACTVS 3.370CCCCCCCCCCCCCCCCCCCNC(=O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O)O[P](O)(=O)OC[CH](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C

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InChI

InChI 1.03InChI=1S/C67H129N2O15P/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-68-66(76)60(54-80-67-63(69-57(6)71)65(75)64(74)59(51-70)83-67)84-85(77,78)81-53-58(82-62(73)49-44-39-34-29-24-20-22-27-32-37-42-47-56(4)5)52-79-61(72)48-43-38-33-28-23-19-21-26-31-36-41-46-55(2)3/h55-56,58-60,63-65,67,70,74-75H,7-54H2,1-6H3,(H,68,76)(H,69,71)(H,77,78)/t58-,59-,60-,63-,64-,65-,67+/m1/s1

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InChIKey

InChI 1.03LEQHPGOQHCQGAI-TYASGWLASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,4S,6R)-6-({[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}methyl)-4-hydroxy-1-{[(15-methylhexadecanoyl)oxy]methyl}-4-oxido-7-oxo-3,5-dioxa-8-aza-4-phosphaheptacos-1-yl 15-methylhexadecanoate
OpenEye OEToolkits 1.7.2[3-[[(2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-(nonadecylamino)-1-oxidanylidene-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate

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PDB entries

Showing all 5 items

PDB-2yev:
Structure of caa3-type cytochrome oxidase

PDB-6sli:
Structure of the RagAB peptide transporter

PDB-6sm3:
Structure of the RagAB peptide importer in the 'closed-closed' state

PDB-6sml:
Structure of the RagAB peptide importer in the 'open-open' state

PDB-6smq:
Structure of the RagAB peptide importer in the 'open-closed' state

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