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- ChemComp-I35: [(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: I35
NameName: [(2~{R})-2-butanoyloxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate

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Chemical information

Composition
Formula: C17H33O19P3 / Number of atoms: 72 / Formula weight: 634.354 / Formal charge: 0
Others

6koj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I35 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KOJ
History
Create componentAug 16, 2019
Modify coordinatesSep 10, 2019
Initial releaseJul 8, 2020
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

CACTVS 3.385CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC
OpenEye OEToolkits 2.0.7CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC

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SMILES CANONICAL

CACTVS 3.385CCCC(=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)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC
OpenEye OEToolkits 2.0.7CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC

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InChI

InChI 1.03InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14-,15-,16+,17-/m1/s1

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InChIKey

InChI 1.03JZVATYABZFUIAK-FBVWBLDGSA-N

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PDB entries

Showing all 1 items

PDB-6koj:
Crystal structure of SNX11-PXe domain in complex with PI(3,5)P2

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