Chemical Components in the PDB

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0WL : Summary

Code

0WL

One-letter code

X

Molecule name

1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.6 1-cyclopentyl-6-[(1R)-1-(3-pyrimidin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C19 H23 N7 O

Formal charge

0

Molecular weight

365.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(c4ncccn4)C5)C
SMILES CACTVS 3.370 C[CH](N1C[CH](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
SMILES OpenEye OEToolkits 1.7.6 CC(C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)c5ncccn5
Canonical SMILES CACTVS 3.370 C[C@@H](N1C[C@@H](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)c5ncccn5

IUPAC InChI

InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1

IUPAC InChI key

HJXAXXUTIBEZHT-GFCCVEGCSA-N
0WL

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-25

Last modified at

2013-05-24

Status

Released

Obsoleted

Not Assigned