Chemical Components in the PDB

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WA2 : Summary

Code

WA2

One-letter code

X

Molecule name

(2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
OpenEye OEToolkits 1.7.2 (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol

Formula

C10 H15 N5 O

Formal charge

0

Molecular weight

221.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)ncn2)NCCC(C)CO
SMILES CACTVS 3.370 C[CH](CO)CCNc1ncnc2nc[nH]c12
SMILES OpenEye OEToolkits 1.7.2 CC(CCNc1c2c(nc[nH]2)ncn1)CO
Canonical SMILES CACTVS 3.370 C[C@@H](CO)CCNc1ncnc2nc[nH]c12
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@H](CCNc1c2c(nc[nH]2)ncn1)CO

IUPAC InChI

InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1

IUPAC InChI key

XXFACTAYGKKOQB-SSDOTTSWSA-N
WA2

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-29

Last modified at

2011-09-30

Status

Released

Obsoleted

Not Assigned