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- ChemComp-6ES: (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6ES
NameName: (2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate

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Chemical information

Composition
Formula: C24H45O13P / Number of atoms: 83 / Formula weight: 572.58 / Formal charge: 0
Others

5irz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6ES / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IRZ
History
Create componentMar 23, 2016
Initial releaseMay 25, 2016
External linksUniChem / ChemSpider / 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 12.01CCCCC(OCC(COP(O)(OC1C(C(C(C(C1O)O)O)O)O)=O)OC(=O)CCCCCCCCC)=O
CACTVS 3.385CCCCCCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.4CCCCCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.4CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C24H45O13P/c1-3-5-7-8-9-10-11-13-18(26)36-16(14-34-17(25)12-6-4-2)15-35-38(32,33)37-24-22(30)20(28)19(27)21(29)23(24)31/h16,19-24,27-31H,3-15H2,1-2H3,(H,32,33)/t16-,19-,20-,21-,22+,23-,24+/m0/s1

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InChIKey

InChI 1.03YWVFSDQOBMMIAJ-CLASQLQRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-{[(R)-hydroxy{[(1R,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(pentanoyloxy)propan-2-yl decanoate
OpenEye OEToolkits 2.0.4[(2~{S})-1-[oxidanyl-[(2~{S},3~{S},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-3-pentanoyloxy-propan-2-yl] decanoate

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PDB entries

Showing all 1 items

PDB-5irz:
Structure of TRPV1 determined in lipid nanodisc

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