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LF3 : Summary
Code ![](/pdbe/static/images/help.png)
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LF3
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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-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(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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C16 H14 Cl N3 O3
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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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331.754 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 |
Cc1ccncc1NC(=O)CN1c2cc(Cl)ccc2OCC1=O |
SMILES
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CACTVS |
3.385 |
Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H14ClN3O3/c1-10-4-5-18-7-12(10)19-15(21)8-20-13-6-11(17)2-3-14(13)23-9-16(20)22/h2-7H,8-9H2,1H3,(H,19,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SHDRXRMTUQTXFE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (23 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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