Chemical Components in the PDB

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TDW : Summary

Code

TDW

One-letter code

X

Molecule name

2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1S)-1-hydroxyethyl]-4-methyl-1,3lambda~5~-thiazol-5-yl}ethyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

Formula

C14 H23 N4 O8 P2 S

Formal charge

1

Molecular weight

469.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCCc1sc(C(O)C)n(c1C)Cc2cnc(nc2N)C
SMILES CACTVS 3.370 C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 C[C@H](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](C)O)CCOP(=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C14H24N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,18-19H,4-5,7H2,1-3H3,(H,23,24)(H2,15,16,17)(H2,20,21,22)/t9-/m0/s1

IUPAC InChI key

WHPLAPKWYDKPQH-VIFPVBQESA-N
TDW

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-08

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned