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QFU : Summary
Code ![](/pdbe/static/images/help.png)
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QFU
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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-cyanophenyl)-N-(isoquinolin-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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C18 H13 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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287.315 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 |
N#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21 |
SMILES
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CACTVS |
3.385 |
O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N |
Canonical SMILES
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CACTVS |
3.385 |
O=C(Cc1cccc(c1)C#N)Nc2cncc3ccccc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H13N3O/c19-10-14-5-3-4-13(8-14)9-18(22)21-17-12-20-11-15-6-1-2-7-16(15)17/h1-8,11-12H,9H2,(H,21,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BVFDAXUESDGGQS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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35 (22 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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2023-08-18
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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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