Chemical Components in the PDB

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THV : Summary

Code

THV

One-letter code

X

Molecule name

C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE

Systematic names

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

Formula

C16 H26 N4 O8 P2 S

Formal charge

0

Molecular weight

496.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCCc1sc([C-](O)C(C)C)[n+](c1C)Cc2cnc(nc2N)C
SMILES CACTVS 3.341 CC(C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](C(C)C)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 CC(C)[C-](O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](C(C)C)O)CCO[P@@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,21H,5-6,8H2,1-4H3,(H,25,26)(H2,17,18,19)(H2,22,23,24)

IUPAC InChI key

VBABUKBBNKNHAI-UHFFFAOYSA-N
THV

wwPDB Information

Atom count

57 (31 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