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- ChemComp-C1U: 2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: C1U
NameName: 2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

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Chemical information

Composition
Formula: C18H26O6 / Number of atoms: 50 / Formula weight: 338.395 / Formal charge: 0
Others

6jrd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C1U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JRD
History
Create componentApr 5, 2019
Initial releaseApr 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 3.385C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
OpenEye OEToolkits 2.0.6CC(CCCC(CCCC=Cc1cc(cc(c1C(=O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)CCC[C@@H](O)CCC/C=C/c1cc(O)cc(O)c1C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](CCC[C@H](CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1

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InChIKey

InChI 1.03RSYOKTAWJDYBRR-PMRAARRBSA-N

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PDB entries

Showing all 1 items

PDB-6jrd:
ZHD complex with hydrolyzed beta-ZOL

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