Chemical Components in the PDB

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M8E : Summary

Code

M8E

One-letter code

X

Molecule name

5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

Systematic names

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

Formula

C17 H27 N7 O4

Formal charge

0

Molecular weight

393.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2\C=C)C3OC(C(O)C3O)CN(CCCCON)C)N
SMILES CACTVS 3.341 CN(CCCCON)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C=C)nc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CN(CCCCON)CC1C(C(C(O1)n2c(nc3c2ncnc3N)C=C)O)O
Canonical SMILES CACTVS 3.341 CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C=C)nc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@@](CCCCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C=C)O)O

IUPAC InChI

InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1

IUPAC InChI key

XUKYGMIDWKBMIW-IWCJZZDYSA-N
M8E

wwPDB Information

Atom count

55 (28 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