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- ChemComp-D4O: (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: D4O
NameName: (3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

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Chemical information

Composition
Formula: C17H22O4 / Number of atoms: 43 / Formula weight: 290.354 / Formal charge: 0
Others

6ka6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D4O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KA6
History
Create componentJun 27, 2019
Initial releaseApr 8, 2020
External linksUniChem / ChemSpider / PubChem / 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]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
OpenEye OEToolkits 2.0.7CC1CCCC(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
OpenEye OEToolkits 2.0.7C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O

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InChI

InChI 1.03InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1

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InChIKey

InChI 1.03ZGIJWPKFHHUCIH-MJVIPROJSA-N

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PDB entries

Showing all 1 items

PDB-6ka6:
Crystal structure of plasmodium lysyl-tRNA synthetase in complex with a cladosporin derivative 1

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