Chemical Components in the PDB

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ZIR : Summary

Code

ZIR

One-letter code

X

Molecule name

N-(3-methylbut-2-en-1-yl)adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-methylbut-2-en-1-yl)adenosine
OpenEye OEToolkits 1.7.2 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol

Formula

C15 H21 N5 O4

Formal charge

0

Molecular weight

335.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC\C=C(/C)C
SMILES CACTVS 3.370 CC(C)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.2 CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)C
Canonical SMILES CACTVS 3.370 CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C

IUPAC InChI

InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

IUPAC InChI key

USVMJSALORZVDV-SDBHATRESA-N
ZIR

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-23

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned