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- ChemComp-U42: [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: U42
NameName: [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa- ...Name: [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl pentadecanoate

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Chemical information

Composition
Formula: C61H96O7 / Number of atoms: 164 / Formula weight: 941.411 / Formal charge: 0
Others

8iug

Type: non-polymer / PDB classification: HETAIN / Three letter code: U42 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IUG
History
Create componentMay 15, 2023
Initial releaseNov 22, 2023
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 3.385CCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC(C)(C)CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C)C)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(C)(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C)/C)/C)/C)O)O)O

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InChI

InChI 1.06InChI=1S/C61H96O7/c1-12-13-14-15-16-17-18-19-20-21-22-23-41-55(62)66-46-54-56(63)57(64)58(65)59(67-54)68-61(10,11)45-29-39-50(5)37-27-36-49(4)35-26-33-47(2)31-24-25-32-48(3)34-28-38-51(6)42-43-53-52(7)40-30-44-60(53,8)9/h24-28,31-38,42-43,54,56-59,63-65H,12-23,29-30,39-41,44-46H2,1-11H3/b25-24+,33-26+,34-28+,36-27+,43-42+,47-31+,48-32+,49-35+,50-37+,51-38+/t54-,56-,57+,58-,59-/m1/s1

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InChIKey

InChI 1.06UNHCNUWVUVAPFE-UMEHYRLESA-N

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PDB entries

Showing all 1 items

PDB-8iug:
Cryo-EM structure of the RC-LH core complex from roseiflexus castenholzii

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