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M5I : Summary
Code ![](/pdbe/static/images/help.png)
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M5I
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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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N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide
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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 H13 Cl N2 O
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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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260.719 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 |
O=C(Cc1cnccc1C)Nc1cccc(Cl)c1 |
SMILES
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CACTVS |
3.385 |
Cc1ccncc1CC(=O)Nc2cccc(Cl)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1CC(=O)Nc2cccc(c2)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccncc1CC(=O)Nc2cccc(Cl)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1CC(=O)Nc2cccc(c2)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H13ClN2O/c1-10-5-6-16-9-11(10)7-14(18)17-13-4-2-3-12(15)8-13/h2-6,8-9H,7H2,1H3,(H,17,18) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VKQLRXLEZSWDDW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (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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2023-08-15
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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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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