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- ChemComp-FTP: 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FTP
NameName: 3-(4-amino-2-trifluoromethyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonatooxy-ethyl)-thiazol-3-ium
Synonyms: TRIFLUORO-THIAMIN PHOSPHATE

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Chemical information

Composition
Formula: C12H13F3N4O4PS / Number of atoms: 38 / Formula weight: 397.29 / Formal charge: -1
Others

1g4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FTP / Model coordinates PDB-ID: 1G4T
History
Create componentNov 14, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N
CACTVS 3.341Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]

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SMILES CANONICAL

CACTVS 3.341Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ZIBIECXVPMYJCV-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.042-(3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate
OpenEye OEToolkits 1.5.02-[3-[[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphate

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PDB entries

Showing all 1 items

PDB-1g4t:
THIAMIN PHOSPHATE SYNTHASE

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