Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M8M : Summary

Code

M8M

One-letter code

X

Molecule name

5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5R)-2-(6-amino-8-methyl-purin-9-yl)-5-[(2-aminooxyethyl-methyl-amino)methyl]oxolane-3,4-diol

Formula

C14 H23 N7 O4

Formal charge

0

Molecular weight

353.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCON)C)N
SMILES CACTVS 3.341 CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCON)O)O)N
Canonical SMILES CACTVS 3.341 CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCON)O)O)N

IUPAC InChI

InChI=1S/C14H23N7O4/c1-7-19-9-12(15)17-6-18-13(9)21(7)14-11(23)10(22)8(25-14)5-20(2)3-4-24-16/h6,8,10-11,14,22-23H,3-5,16H2,1-2H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1

IUPAC InChI key

MIGFZONTOHGZMB-IDTAVKCVSA-N
M8M

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned