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BXZ : Summary
Code
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BXZ
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One-letter code
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X
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Molecule name
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4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
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Systematic names
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Formula
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C13 H8 Br N O4
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Formal charge
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0
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Molecular weight
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322.111 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Brc3cc(c2noc1cc(O)ccc12)c(O)cc3O |
SMILES
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CACTVS |
3.341 |
Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Br |
Canonical SMILES
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CACTVS |
3.341 |
Oc1ccc2c(onc2c3cc(Br)c(O)cc3O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1O)onc2c3cc(c(cc3O)O)Br |
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IUPAC InChI | InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H |
IUPAC InChI key | LZACPHWPRDKUPK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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27 (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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2007-12-13
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Last modified at
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2011-06-04
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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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