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K09 : Summary
Code ![](/pdbe/static/images/help.png)
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K09
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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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5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
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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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C23 H23 F N4
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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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374.454 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 |
Fc4ccc2c(C(=C(\C2=C\c1ccc(cc1)C(C)C)C)CCc3nnnn3)c4 |
SMILES
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CACTVS |
3.385 |
CC(C)c1ccc(cc1)C=C2C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CCc4[nH]nnn4 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)CCc4[nH]nnn4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H23FN4/c1-14(2)17-6-4-16(5-7-17)12-21-15(3)19(10-11-23-25-27-28-26-23)22-13-18(24)8-9-20(21)22/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27,28)/b21-12- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XBRDZHUUARVXDN-MTJSOVHGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (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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2013-10-17
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Last modified at ![](/pdbe/static/images/help.png)
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2014-05-09
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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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