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KVF : Summary
Code ![](/pdbe/static/images/help.png)
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KVF
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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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(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide
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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 H16 Cl N3 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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289.76 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 |
Cc1cnncc1NC(=O)C(CC)c1cccc(Cl)c1 |
SMILES
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CACTVS |
3.385 |
CC[CH](C(=O)Nc1cnncc1C)c2cccc(Cl)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC(c1cccc(c1)Cl)C(=O)Nc2cnncc2C |
Canonical SMILES
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CACTVS |
3.385 |
CC[C@H](C(=O)Nc1cnncc1C)c2cccc(Cl)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H16ClN3O/c1-3-13(11-5-4-6-12(16)7-11)15(20)19-14-9-18-17-8-10(14)2/h4-9,13H,3H2,1-2H3,(H,17,19,20)/t13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AATSBPIJUYIMKX-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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36 (20 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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2023-08-14
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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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