Chemical Components in the PDB

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ZEA : Summary

Code

ZEA

One-letter code

X

Molecule name

(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol

Synonyms

TRANS-ZEATIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
OpenEye OEToolkits 1.5.0 (E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol

Formula

C10 H13 N5 O

Formal charge

0

Molecular weight

219.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncn1)c(nc2)NC\C=C(/C)CO
SMILES CACTVS 3.385 CC(CO)=CCNc1ncnc2[nH]cnc12
SMILES OpenEye OEToolkits 1.7.5 CC(=CCNc1c2c([nH]cn2)ncn1)CO
Canonical SMILES CACTVS 3.385 CC(/CO)=C\CNc1ncnc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 1.7.5 C/C(=C\CNc1c2c([nH]cn2)ncn1)/CO

IUPAC InChI

InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

IUPAC InChI key

UZKQTCBAMSWPJD-FARCUNLSSA-N
ZEA

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-23

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned