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- ChemComp-923: (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 923
NameName: (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one
Synonyms: Aspulvinone J-CR

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Chemical information

Composition
Formula: C27H28O7 / Number of atoms: 62 / Formula weight: 464.507 / Formal charge: 0
Others

3rix

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 923 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RIX
History
Create componentApr 28, 2011
Modify descriptorJun 4, 2011
Modify synonymsNov 26, 2012
Modify synonymsMar 1, 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 12.01O=C3O/C(C(O)=C3c2cc1c(OC(C(O)(C)C)C1)cc2)=C\c5ccc4OC(C(O)(C)C)Cc4c5
CACTVS 3.370CC(C)(O)[CH]1Cc2cc(ccc2O1)C=C3OC(=O)C(=C3O)c4ccc5O[CH](Cc5c4)C(C)(C)O
OpenEye OEToolkits 1.7.6CC(C)(C1Cc2cc(ccc2O1)C=C3C(=C(C(=O)O3)c4ccc5c(c4)CC(O5)C(C)(C)O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(O)[C@H]1Cc2cc(ccc2O1)\C=C3/OC(=O)C(=C3O)c4ccc5O[C@H](Cc5c4)C(C)(C)O
OpenEye OEToolkits 1.7.6CC(C)([C@H]1Cc2cc(ccc2O1)/C=C\3/C(=C(C(=O)O3)c4ccc5c(c4)C[C@@H](O5)C(C)(C)O)O)O

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InChI

InChI 1.03InChI=1S/C27H28O7/c1-26(2,30)21-12-16-9-14(5-7-18(16)32-21)10-20-24(28)23(25(29)34-20)15-6-8-19-17(11-15)13-22(33-19)27(3,4)31/h5-11,21-22,28,30-31H,12-13H2,1-4H3/b20-10-/t21-,22-/m1/s1

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InChIKey

InChI 1.03YPXKKOMPEGAWMY-JQOCIHOLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one
OpenEye OEToolkits 1.7.6(5Z)-4-oxidanyl-3-[(2R)-2-(2-oxidanylpropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-[[(2R)-2-(2-oxidanylpropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene]furan-2-one

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PDB entries

Showing all 1 items

PDB-3rix:
1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex

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