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MQ3 : Summary
Code ![](/pdbe/static/images/help.png)
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MQ3
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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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(2R)-2-cyclohexyl-N-(4-methylpyridin-3-yl)propanamide
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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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C15 H22 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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246.348 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(Nc1cnccc1C)C(C)C1CCCCC1 |
SMILES
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CACTVS |
3.385 |
C[CH](C1CCCCC1)C(=O)Nc2cnccc2C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)C(C)C2CCCCC2 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](C1CCCCC1)C(=O)Nc2cnccc2C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)[C@H](C)C2CCCCC2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H22N2O/c1-11-8-9-16-10-14(11)17-15(18)12(2)13-6-4-3-5-7-13/h8-10,12-13H,3-7H2,1-2H3,(H,17,18)/t12-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KMBBZQXTAKMYIS-GFCCVEGCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (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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2023-08-16
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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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