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- ChemComp-91C: (2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 91C
NameName: (2~{R})-2-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

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Chemical information

Composition
Formula: C15H10Cl2O5 / Number of atoms: 32 / Formula weight: 341.143 / Formal charge: 0
Others

7w9r

Type: non-polymer / PDB classification: HETAIN / Three letter code: 91C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W9R
History
Create componentDec 31, 2021
Initial releaseDec 14, 2022
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 3.385Oc1cc(O)c2C(=O)C[CH](Oc2c1)c3cc(Cl)c(O)c(Cl)c3
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)O)Cl)C2CC(=O)c3c(cc(cc3O2)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3cc(Cl)c(O)c(Cl)c3
OpenEye OEToolkits 2.0.7c1c(cc(c(c1Cl)O)Cl)[C@H]2CC(=O)c3c(cc(cc3O2)O)O

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InChI

InChI 1.03InChI=1S/C15H10Cl2O5/c16-8-1-6(2-9(17)15(8)21)12-5-11(20)14-10(19)3-7(18)4-13(14)22-12/h1-4,12,18-19,21H,5H2/t12-/m1/s1

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InChIKey

InChI 1.03QMQREYZMFZIOBC-GFCCVEGCSA-N

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PDB entries

Showing all 1 items

PDB-7w9r:
Crystal structure of V30M-TTR in complex with naringenin derivative-18

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