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A0B : Summary
Code
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A0B
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One-letter code
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X
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Molecule name
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Phloxine B
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Synonyms
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Cyanosine
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Systematic names
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Formula
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C20 H3 Br4 Cl4 O5
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Formal charge
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-1
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Molecular weight
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784.663 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br |
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IUPAC InChI | InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-1 |
IUPAC InChI key | RIVZUHBWXRGVOG-UHFFFAOYSA-M |
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wwPDB Information |
Atom count
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36 (33 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-08-08
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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