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- ChemComp-JD9: 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpr... -

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Basic information

EntryDatabase: PDB chemical components / ID: JD9
NameName: 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione

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Chemical information

Composition
Formula: C29H28O10 / Number of atoms: 67 / Formula weight: 536.527 / Formal charge: 0
Others

7euu

Type: non-polymer / PDB classification: HETAIN / Three letter code: JD9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EUU
History
Create componentMay 20, 2021
Initial releaseMay 25, 2022
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 3.385COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[CH](C)O)OC
OpenEye OEToolkits 2.0.7CC(CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5C(=O)C(=C4CC(C)O)OC)O)OC)O)O)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O)OC
OpenEye OEToolkits 2.0.7C[C@H](CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5C(=O)C(=C4C[C@@H](C)O)OC)O)OC)O)O)OC)O

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InChI

InChI 1.03InChI=1S/C29H28O10/c1-10(30)6-12-18-19-13(7-11(2)31)29(39-5)27(36)22-16(34)9-17(37-3)23(25(19)22)20-14(32)8-15(33)21(24(18)20)26(35)28(12)38-4/h8-11,30-34H,6-7H2,1-5H3/t10-,11-/m1/s1

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InChIKey

InChI 1.03SZXDWEFJNLPCTA-GHMZBOCLSA-N

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PDB entries

Showing all 1 items

PDB-7euu:
Crystal structures of 2-oxoglutarate dependent dioxygenase (CTB9) in complex with N-oxalylglycine and pre-cercosporin

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