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- ChemComp-SDN: [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochrome... -

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Basic information

EntryDatabase: PDB chemical components / ID: SDN
NameName: [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
Synonyms: 4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3-c]-pyran-3-(S)-acetic acid

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Chemical information

Composition
Formula: C16H14O5 / Number of atoms: 35 / Formula weight: 286.279 / Formal charge: 0
Others

3b6c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SDN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B6C
History
Create componentNov 30, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O=C2c1c(O)cccc1C=C3C2=C(OC(C3)CC(=O)O)C
CACTVS 3.341CC1=C2C(=Cc3cccc(O)c3C2=O)C[CH](CC(O)=O)O1
OpenEye OEToolkits 1.5.0CC1=C2C(=Cc3cccc(c3C2=O)O)CC(O1)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341CC1=C2C(=Cc3cccc(O)c3C2=O)C[C@@H](CC(O)=O)O1
OpenEye OEToolkits 1.5.0CC1=C2C(=Cc3cccc(c3C2=O)O)C[C@H](O1)CC(=O)O

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InChI

InChI 1.03InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1

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InChIKey

InChI 1.03HHXSOTFPYPQSBU-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid
OpenEye OEToolkits 1.5.02-[(3S)-9-hydroxy-1-methyl-10-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-3b6c:
Crystal structure of the Streptomyces coelicolor TetR family protein ActR in complex with (S)-DNPA

PDB-6vw4:
2.35 Angstrom structure of Caci_6494 from Catenulispora Acidiphila in complex with S-DNPA

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