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78W : Summary
Code ![](/pdbe/static/images/help.png)
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78W
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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-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate
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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 H13 Cl2 F N2 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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399.267 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 |
CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.5 |
CC(=O)CSC(=Nc1ccc(cc1)Cl)NC(=O)c2c(cccc2Cl)F |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
CC(=O)CS/C(=N/c1ccc(cc1)Cl)/NC(=O)c2c(cccc2Cl)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H13Cl2FN2O2S/c1-10(23)9-25-17(21-12-7-5-11(18)6-8-12)22-16(24)15-13(19)3-2-4-14(15)20/h2-8H,9H2,1H3,(H,21,22,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WKKVCWKOLYDIGO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (25 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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2016-09-14
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Last modified at ![](/pdbe/static/images/help.png)
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2016-10-14
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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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