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9ZF : Summary
Code ![](/pdbe/static/images/help.png)
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9ZF
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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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1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
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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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C17 H19 F3 N2 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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324.341 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 |
C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4CC(C2)CC3C4 |
SMILES
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CACTVS |
3.385 |
Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F |
Canonical SMILES
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CACTVS |
3.385 |
Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)/t8-,9+,10-,11+,16- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FRRHMLGKNPFRKT-QBQNSPBZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (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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2018-09-07
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Last modified at ![](/pdbe/static/images/help.png)
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2018-12-21
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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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