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KU8 : Summary
Code ![](/pdbe/static/images/help.png)
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KU8
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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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4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
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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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C21 H21 F N4 O2
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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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380.415 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 |
10.04 |
O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34 |
SMILES
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CACTVS |
3.341 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F |
Canonical SMILES
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CACTVS |
3.341 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HGEPGGJUGUMFHT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (28 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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2008-01-31
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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