Chemical Components in the PDB

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TPS : Summary

Code

TPS

One-letter code

X

Molecule name

THIAMIN PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.0 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate

Formula

C12 H18 N4 O4 P S

Formal charge

1

Molecular weight

345.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O

IUPAC InChI

InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

IUPAC InChI key

HZSAJDVWZRBGIF-UHFFFAOYSA-O
TPS

wwPDB Information

Atom count

40 (22 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