Chemical Components in the PDB

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MTH : Summary

Code

MTH

One-letter code

X

Molecule name

2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL

Synonyms

5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN

Systematic names

ProgramVersionName
ACDLabs 10.04 7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

Formula

C12 H16 N4 O3 S

Formal charge

0

Molecular weight

296.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S(C)CC3OC(n2ccc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 CSC[CH]1O[CH]([CH](O)[CH]1O)n2ccc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CSCC1C(C(C(O1)n2ccc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.341 CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1

IUPAC InChI key

WBPLMFVTQMIPLW-MFYTUXHUSA-N
MTH

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-12

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned