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- ChemComp-P9X: (5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: P9X
NameName: (5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid
Synonyms: Acifran

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Chemical information

Composition
Formula: C12H10O4 / Number of atoms: 26 / Formula weight: 218.205 / Formal charge: 0
Others

8ihi

Type: non-polymer / PDB classification: HETAIN / Three letter code: P9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IHI
History
Create componentMar 5, 2023
Initial releaseAug 30, 2023
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

CACTVS 3.385C[C]1(OC(=CC1=O)C(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC1(C(=O)C=C(O1)C(=O)O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385C[C@]1(OC(=CC1=O)C(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@@]1(C(=O)C=C(O1)C(=O)O)c2ccccc2

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InChI

InChI 1.06InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)/t12-/m0/s1

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InChIKey

InChI 1.06DFDGRKNOFOJBAJ-LBPRGKRZSA-N

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PDB entries

Showing all 5 items

PDB-8ihi:
Cryo-EM structure of HCA2-Gi complex with acifran

PDB-8ihj:
Cryo-EM structure of HCA3-Gi complex with acifran

PDB-8ihk:
Cryo-EM structure of HCA3-Gi complex with acifran (local)

PDB-9jkx:
acifran-HCAR3-Gi complex

PDB-9jky:
acifran-HCAR2-Gi complex

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