Chemical Components in the PDB

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TDM : Summary

Code

TDM

One-letter code

X

Molecule name

2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE

Synonyms

2-HYDROXYETHYLTHIAMIN DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 2-[(2E)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

Formula

C14 H22 N4 O8 P2 S

Formal charge

0

Molecular weight

468.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)C)N(C=1C)Cc2cnc(nc2N)C
SMILES CACTVS 3.341 CC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1ncc(c(n1)N)CN2C(=C(SC2=C(C)O)CCOP(=O)(O)OP(=O)(O)O)C
Canonical SMILES CACTVS 3.341 C\C(O)=C1/SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P@](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O)(O)OP(=O)(O)O)C

IUPAC InChI

InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,19H,4-5,7H2,1-3H3,(H,23,24)(H2,15,16,17)(H2,20,21,22)/b14-9+

IUPAC InChI key

ZZLCKFKIIVXBQU-NTEUORMPSA-N
TDM

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned