Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N6R : Summary

Code

N6R

One-letter code

X

Molecule name

(2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
OpenEye OEToolkits 1.5.0 (1S,4R,6R,7R,8R)-4-hydroxy-4-oxo-8-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-7-ol

Formula

C19 H22 N5 O6 P

Formal charge

0

Molecular weight

447.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P4(OCC5OC(n2c3ncnc(NC(C)Cc1ccccc1)c3nc2)C(O)C5O4)O
SMILES CACTVS 3.341 C[CH](Cc1ccccc1)Nc2ncnc3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O
SMILES OpenEye OEToolkits 1.5.0 CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O4)COP(=O)(O5)O)O
Canonical SMILES CACTVS 3.341 C[C@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H]5CO[P@](O)(=O)O[C@@H]5[C@H]4O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](Cc1ccccc1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@](=O)(O5)O)O

IUPAC InChI

InChI=1S/C19H22N5O6P/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-15(25)16-13(29-19)8-28-31(26,27)30-16/h2-6,9-11,13,15-16,19,25H,7-8H2,1H3,(H,26,27)(H,20,21,23)/t11-,13+,15-,16+,19-/m1/s1

IUPAC InChI key

MKYZONTUKKUGCB-OCXLHJLWSA-N
N6R

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned