Chemical Components in the PDB

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THW : Summary

Code

THW

One-letter code

X

Molecule name

C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 {3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}(hydroxy)phenylmethanide
OpenEye OEToolkits 1.5.0 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(hydroxy-phenyl-methyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

Formula

C19 H24 N4 O8 P2 S

Formal charge

0

Molecular weight

530.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCCc2sc([C-](O)c1ccccc1)[n+](c2C)Cc3cnc(nc3N)C
SMILES CACTVS 3.341 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCO[P@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C19H24N4O8P2S/c1-12-16(8-9-30-33(28,29)31-32(25,26)27)34-19(17(24)14-6-4-3-5-7-14)23(12)11-15-10-21-13(2)22-18(15)20/h3-7,10,24H,8-9,11H2,1-2H3,(H,28,29)(H2,20,21,22)(H2,25,26,27)

IUPAC InChI key

ZOLUTNQCUQSPSG-UHFFFAOYSA-N
THW

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned