Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

D2X : Summary

Code

D2X

One-letter code

X

Molecule name

3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

Systematic names

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

Formula

C12 H18 N3 O8 P2 S

Formal charge

1

Molecular weight

426.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)O
SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(O)n1
SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(O)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCO[P@@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1

IUPAC InChI key

FBFAORFKQFQJGN-UHFFFAOYSA-O
D2X

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned