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IED : Summary
Code ![](/pdbe/static/images/help.png)
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IED
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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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5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
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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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C20 H17 F3 N4 O2 S
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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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434.435 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H17F3N4O2S/c1-19(2)17(28)27(13-3-5-14(6-4-13)30-20(21,22)23)18(29)26(19)11-12-7-9-24-16-15(12)8-10-25-16/h3-10H,11H2,1-2H3,(H,24,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UULKZBGPNGIYOX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (30 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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2023-07-28
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Last modified at ![](/pdbe/static/images/help.png)
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2023-09-15
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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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