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O01 : Summary
Code ![](/pdbe/static/images/help.png)
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O01
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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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[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine
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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 H12 N4 S
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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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208.283 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n2c(sc(c1cc(CN)nn1)c2C)C |
SMILES
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CACTVS |
3.385 |
Cc1sc(c(C)n1)c2cc(CN)[nH]n2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(sc(n1)C)c2cc([nH]n2)CN |
Canonical SMILES
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CACTVS |
3.385 |
Cc1sc(c(C)n1)c2cc(CN)[nH]n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(sc(n1)C)c2cc([nH]n2)CN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H12N4S/c1-5-9(14-6(2)11-5)8-3-7(4-10)12-13-8/h3H,4,10H2,1-2H3,(H,12,13) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IPDYKGULJOZYNW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (14 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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2016-08-25
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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