Chemical Components in the PDB

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301 : Summary

Code

301

One-letter code

X

Molecule name

N6-(penta-2,3-dienyl)adenine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 (Z)-N-(9H-purin-6-yl)pent-3-en-1-imine

Formula

C10 H11 N5

Formal charge

0

Molecular weight

201.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(\N=C\C\C=C/C)c2ncnc2nc1
SMILES CACTVS 3.341 CC=CCC=Nc1ncnc2[nH]cnc12
SMILES OpenEye OEToolkits 1.5.0 CC=CCC=Nc1c2c([nH]cn2)ncn1
Canonical SMILES CACTVS 3.341 C\C=C/CC=Nc1ncnc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C=C/C\C=N\c1c2c([nH]cn2)ncn1

IUPAC InChI

InChI=1S/C10H11N5/c1-2-3-4-5-11-9-8-10(13-6-12-8)15-7-14-9/h2-3,5-7H,4H2,1H3,(H,12,13,14,15)/b3-2-,11-5+

IUPAC InChI key

ZZNYJUJEPRMVEH-OKBMCRLZSA-N
301

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-14

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned