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ISK : Summary
Code ![](/pdbe/static/images/help.png)
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ISK
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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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2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide
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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 H9 Br N2 O2
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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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233.063 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 |
CC(=O)NCC(=O)NCC#CBr |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)NCC(=O)NCC#CBr |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)NCC(=O)NCC#CBr |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)NCC(=O)NCC#CBr |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H9BrN2O2/c1-6(11)10-5-7(12)9-4-2-3-8/h4-5H2,1H3,(H,9,12)(H,10,11) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VNYCHSVZFAMMQB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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21 (12 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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