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K1O : Summary
Code ![](/pdbe/static/images/help.png)
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K1O
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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-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]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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C14 H12 Cl N9
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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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341.758 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 |
CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4 |
Canonical SMILES
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CACTVS |
3.385 |
CNc1nc(Cl)nc2n(Cc3cccc(c3)c4[nH]nnn4)cnc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)c4[nH]nnn4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H12ClN9/c1-16-12-10-13(19-14(15)18-12)24(7-17-10)6-8-3-2-4-9(5-8)11-20-22-23-21-11/h2-5,7H,6H2,1H3,(H,16,18,19)(H,20,21,22,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VMNFBTLKOSIOSF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (24 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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2023-08-10
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Last modified at ![](/pdbe/static/images/help.png)
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2023-12-01
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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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