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THD : Summary
Code
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THD
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One-letter code
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X
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Molecule name
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2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRIHYDROGEN
DIPHOSPHATE
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Synonyms
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({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE
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Systematic names
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Formula
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C14 H22 N4 O9 P2 S
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Formal charge
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0
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Molecular weight
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484.358 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CO)N(C=1C)Cc2cnc(nc2N)C |
SMILES
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CACTVS |
3.341 |
Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(=O)(O)OP(=O)(O)O)C |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ncc(CN\2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC\2=C(/O)CO)C)c(N)n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCO[P@@](=O)(O)OP(=O)(O)O)C |
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IUPAC InChI | InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/b14-11+ |
IUPAC InChI key | LXZUEFPJZTWGEL-SDNWHVSQSA-N |
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wwPDB Information |
Atom count
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52 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2001-11-09
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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