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MJR : Summary
Code ![](/pdbe/static/images/help.png)
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MJR
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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-(3-chlorophenyl)-N-(3-methyl-1H-pyrazol-4-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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C12 H12 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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249.696 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(Nc1c[NH]nc1C)Cc1cccc(Cl)c1 |
SMILES
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CACTVS |
3.385 |
Cc1n[nH]cc1NC(=O)Cc2cccc(Cl)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(c[nH]n1)NC(=O)Cc2cccc(c2)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cc1n[nH]cc1NC(=O)Cc2cccc(Cl)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(c[nH]n1)NC(=O)Cc2cccc(c2)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H12ClN3O/c1-8-11(7-14-16-8)15-12(17)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3,(H,14,16)(H,15,17) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YSMRCXUJRFLNNU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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29 (17 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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