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- ChemComp-IEP: [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},... -

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Basic information

EntryDatabase: PDB chemical components / ID: IEP
NameName: [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate

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Chemical information

Composition
Formula: C47H85O19P3 / Number of atoms: 154 / Formula weight: 1047.088 / Formal charge: 0
Others

5zm6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IEP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZM6
History
Create componentApr 19, 2018
Initial releaseJan 2, 2019
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 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C\C/C=C/C/C=C/C/C=C\CCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

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InChI

InChI 1.03InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11?,19-17+,24-22+,30-28+/t39-,42+,43-,44-,45+,46-,47-/m0/s1

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InChIKey

InChI 1.03CNWINRVXAYPOMW-UWUKCHIJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate

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PDB entries

Showing all 3 items

PDB-5zm6:
Crystal structure of ORP1-ORD in complex with PI(4,5)P2

PDB-5zm8:
Crystal structure of ORP2-ORD in complex with PI(4,5)P2

PDB-6w8c:
K2P2.1 (TREK-1):ML335 complex, 1 mM K+

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