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- ChemComp-9ZZ: Erythrosin -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZZ
NameName: Erythrosin

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Chemical information

Composition
Formula: C20H8I4O5 / Number of atoms: 37 / Formula weight: 835.892 / Formal charge: 0
Others

5ooh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OOH
History
Create componentAug 7, 2017
Initial releaseMar 7, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / Nikkaji / PubChem / 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

CACTVS 3.385OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(c4I)O)I)I)I)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(c4I)O)I)I)I)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)

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InChIKey

InChI 1.03LAINPTZBIXYTIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5ooh:
Human biliverdin IX beta reductase: NADP/Erythrosin extra bluish ternary complex

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