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- ChemComp-ORE: 4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTHALIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: ORE
NameName: 4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)isophthalic acid
Synonyms: OREGON GREEN 488 CARBOXYLATE

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Chemical information

Composition
Formula: C21H10F2O7 / Number of atoms: 40 / Formula weight: 412.297 / Formal charge: 0
Others

2a9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ORE / Model coordinates PDB-ID: 2A9N
History
Create componentJul 21, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C(O)c4ccc(C=1c3c(OC=2C=1C=C(F)C(=O)C=2)cc(O)c(F)c3)c(C(=O)O)c4
CACTVS 3.341OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F

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InChI

InChI 1.03InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)

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InChIKey

InChI 1.03BRJCLSQFZSHLRL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid
OpenEye OEToolkits 1.5.04-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)benzene-1,3-dicarboxylic acid

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PDB entries

Showing all 1 items

PDB-2a9n:
A Mutation Designed to Alter Crystal Packing Permits Structural Analysis of a Tight-binding Fluorescein-scFv complex

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