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- ChemComp-6QT: (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QT
NameName: (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one

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Chemical information

Composition
Formula: C15H12O4 / Number of atoms: 31 / Formula weight: 256.253 / Formal charge: 0
Others

5k6a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K6A
History
Create componentMay 26, 2016
Other modificationJun 2, 2016
Initial releaseMar 22, 2017
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 3.385Oc1cccc(c1)[CH]2CC(=O)c3cc(O)ccc3O2
OpenEye OEToolkits 2.0.5c1cc(cc(c1)O)C2CC(=O)c3cc(ccc3O2)O

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1)[C@H]2CC(=O)c3cc(O)ccc3O2
OpenEye OEToolkits 2.0.5c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O

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InChI

InChI 1.03InChI=1S/C15H12O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-7,15-17H,8H2/t15-/m1/s1

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InChIKey

InChI 1.03FTDCCBIDVVGONG-OAHLLOKOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one

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PDB entries

Showing all 2 items

PDB-5k6a:
Trypanosoma brucei Pteridine reductase 1 (PTR1) in complex with compound 1

PDB-5l4n:
Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1

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