Chemical Components in the PDB

pdbe.org/chem
spacer

MTA : Summary

Code

MTA

One-letter code

X

Molecule name

5'-DEOXY-5'-METHYLTHIOADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-S-methyl-5'-thioadenosine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

Formula

C11 H15 N5 O3 S

Formal charge

0

Molecular weight

297.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
SMILES CACTVS 3.341 CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILES CACTVS 3.341 CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

WUUGFSXJNOTRMR-IOSLPCCCSA-N
MTA

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned