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FTP : Summary
Code ![](/pdbe/static/images/help.png)
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FTP
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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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3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM
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Synonyms ![](/pdbe/static/images/help.png)
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TRIFLUORO-THIAMIN PHOSPHATE
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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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C12 H13 F3 N4 O4 P S
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Formal charge ![](/pdbe/static/images/help.png)
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-1
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Molecular weight ![](/pdbe/static/images/help.png)
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397.29 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 |
10.04 |
FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N |
SMILES
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CACTVS |
3.341 |
Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-] |
Canonical SMILES
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CACTVS |
3.341 |
Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZIBIECXVPMYJCV-UHFFFAOYSA-M |
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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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2000-11-14
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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