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- ChemComp-WES: (2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosp... -

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Basic information

EntryDatabase: PDB chemical components / ID: WES
NameName: (2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate

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Chemical information

Composition
Formula: C45H86O22P4 / Number of atoms: 157 / Formula weight: 1103.046 / Formal charge: 0
Others

7kht

Type: non-polymer / PDB classification: HETAIN / Three letter code: WES / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KHT
History
Create componentOct 22, 2020
Initial releaseMay 19, 2021
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 12.01C(/CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP(O)(O)=O)C(C(C1O)OP(O)(=O)O)OP(O)(=O)O)OC(CCCCCCC[C@H]=CCCCCCCCC)=O)=C\CCCCCCCC
CACTVS 3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC/C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC/C=C/CCCCCCCC

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InChI

InChI 1.03InChI=1S/C45H86O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)61-35-37(63-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-62-71(59,60)67-42-40(48)43(64-68(50,51)52)45(66-70(56,57)58)44(41(42)49)65-69(53,54)55/h17-20,37,40-45,48-49H,3-16,21-36H2,1-2H3,(H,59,60)(H2,50,51,52)(H2,53,54,55)(H2,56,57,58)/b19-17+,20-18+/t37-,40-,41-,42-,43+,44-,45-/m0/s1

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InChIKey

InChI 1.03BKZGAUKGSXXGQM-IURAFBLLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate
OpenEye OEToolkits 2.0.7[(2~{S})-3-[[(2~{S},3~{R},5~{S},6~{S})-2,6-bis(oxidanyl)-3,4,5-triphosphonooxy-cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-[(~{E})-octadec-9-enoyl]oxy-propyl] (~{E})-octadec-9-enoate

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PDB entries

Showing all 1 items

PDB-7kht:
The acyl chains of phosphoinositide PIP3 alter the structure and function of nuclear receptor Steroidogenic Factor-1 (SF-1)

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