Chemical Components in the PDB

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V4E : Summary

Code

V4E

One-letter code

X

Molecule name

Thiamine Triphosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Formula

C12 H20 N4 O10 P3 S

Formal charge

1

Molecular weight

505.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

IUPAC InChI key

IWLROWZYZPNOFC-UHFFFAOYSA-O
V4E

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-24

Last modified at

2015-07-31

Status

Released

Obsoleted

Not Assigned