Chemical Components in the PDB

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GMC : Summary

Code

GMC

One-letter code

X

Molecule name

(2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 3'-amino-3'-deoxy-N,N-dimethyladenosine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S)-4-amino-2-(6-dimethylaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol

Formula

C12 H18 N6 O3

Formal charge

0

Molecular weight

294.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1N(C)C)n(c2)C3OC(C(N)C3O)CO
SMILES CACTVS 3.341 CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](N)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)N)O
Canonical SMILES CACTVS 3.341 CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O

IUPAC InChI

InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1

IUPAC InChI key

RYSMHWILUNYBFW-GRIPGOBMSA-N
GMC

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned