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IT4 : Summary
Code ![](/pdbe/static/images/help.png)
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IT4
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4-bromanyl-2-oxidanyl-benzoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C7 H5 Br O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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217.017 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc(Br)cc1O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1Br)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1ccc(Br)cc1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c(cc1Br)O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FYAKLZKQJDBBKW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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16 (11 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-04-11
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Last modified at ![](/pdbe/static/images/help.png)
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2022-11-18
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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