 |
TPP : Summary
Code 
|
TPP
|
One-letter code 
|
X
|
Molecule name 
|
THIAMINE DIPHOSPHATE
|
Systematic names 
|
|
Formula 
|
C12 H19 N4 O7 P2 S
|
Formal charge 
|
1
|
Molecular weight 
|
425.314 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N |
SMILES
|
CACTVS |
3.341 |
Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O |
Canonical SMILES
|
CACTVS |
3.341 |
Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O |
|
IUPAC InChI  | InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 |
IUPAC InChI key  | AYEKOFBPNLCAJY-UHFFFAOYSA-O |
|
wwPDB Information |
Atom count 
|
45 (26 without Hydrogen)
|
Polymer type 
|
Bound ligand
|
Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
|
Defined at 
|
1999-07-08
|
Last modified at 
|
2011-06-04
|
Status 
|
Released
|
Obsoleted 
|
Not Assigned
|
|