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- ChemComp-KRS: cladosporin -

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Basic information

EntryDatabase: PDB chemical components / ID: KRS
NameName: cladosporin
Synonyms: (3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

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Chemical information

Composition
Formula: C16H20O5 / Number of atoms: 41 / Formula weight: 292.327 / Formal charge: 0
Others

4ow7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KRS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OW7
History
Create componentFeb 8, 2014
Initial releaseJul 16, 2014
Modify descriptorSep 5, 2014
Modify nameMar 16, 2015
Modify synonymsJun 5, 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

ACDLabs 12.01O=C3OC(CC1OC(CCC1)C)Cc2cc(O)cc(O)c23
CACTVS 3.385C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
OpenEye OEToolkits 1.9.2CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
OpenEye OEToolkits 1.9.2C[C@H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O

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InChI

InChI 1.03InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m0/s1

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InChIKey

InChI 1.03WOMKDMUZNBFXKG-ZWKOPEQDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-6,8-dihydroxy-3-{[(2R,6S)-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one
OpenEye OEToolkits 1.9.2(3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

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