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JXB : Summary
Code ![](/pdbe/static/images/help.png)
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JXB
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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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9-(4-azidobutyl)-8-bromanyl-purin-6-amine
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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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C9 H11 Br N8
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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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311.141 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 |
Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(c(n2)Br)CCCCN=[N+]=[N-])N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(c(n2)Br)CCCCN=[N+]=[N-])N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H11BrN8/c10-9-16-6-7(11)13-5-14-8(6)18(9)4-2-1-3-15-17-12/h5H,1-4H2,(H2,11,13,14) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UOIUSKVGBLVETF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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29 (18 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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2019-04-11
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-14
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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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