Chemical Components in the PDB

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TDP : Summary

Code

TDP

One-letter code

X

Molecule name

THIAMIN DIPHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 [2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate

Formula

C12 H18 N4 O7 P2 S

Formal charge

0

Molecular weight

424.306 Da

SMILES

TypeProgramVersionDescriptor
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)O[P@](=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)

IUPAC InChI key

AYEKOFBPNLCAJY-UHFFFAOYSA-N
TDP

wwPDB Information

Atom count

44 (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