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9RF : Summary
Code ![](/pdbe/static/images/help.png)
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9RF
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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-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
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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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C19 H15 F3 N2 O3 S2
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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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440.459 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(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O)O)c(C)c2)s3 |
SMILES
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CACTVS |
3.385 |
Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H15F3N2O3S2/c1-11-8-14(6-7-15(11)27-9-17(25)26)28-10-16-23-24-18(29-16)12-2-4-13(5-3-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NLJZRFBMZSIDNW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (29 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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2018-06-29
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Last modified at ![](/pdbe/static/images/help.png)
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2019-07-05
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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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