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V4E

Summary
Name:Thiamine Triphosphate
Formula:C12 H20 N4 O10 P3 S
Formal charge:1
Formula weight:505.294 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.7.6[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1
InChIKeyInChI1.03IWLROWZYZPNOFC-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
SMILESCACTVS3.385Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
SMILESOpenEye OEToolkits1.7.6Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

217705

PDB entries from 2024-03-27

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