Chemical Components in the PDB

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6MD : Summary

Code

6MD

One-letter code

X

Molecule name

N-methyladenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyladenosine
OpenEye OEToolkits 1.7.6 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

Formula

C11 H15 N5 O4

Formal charge

0

Molecular weight

281.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC
SMILES CACTVS 3.385 CNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.6 CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
Canonical SMILES CACTVS 3.385 CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

IUPAC InChI

InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

VQAYFKKCNSOZKM-IOSLPCCCSA-N
6MD

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

2013-07-17

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned