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BIE : Summary
Code
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BIE
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One-letter code
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X
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Molecule name
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(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
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Synonyms
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BIA 3-335
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Systematic names
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Formula
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C13 H9 N O5
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Formal charge
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0
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Molecular weight
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259.214 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
[O-][N+](=O)c2c(C(=O)c1ccccc1)ccc(O)c2O |
SMILES
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CACTVS |
3.341 |
Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O |
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IUPAC InChI | InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H |
IUPAC InChI key | ICLKAUQIPVFHOI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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28 (19 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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2006-04-26
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Last modified at
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2021-03-01
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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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