Chemical Components in the PDB

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JAR : Summary

Code

JAR

One-letter code

X

Molecule name

6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 11.02 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(propan-2-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 1.6.1 6-[(1S,3S,4S)-4-methyl-1-(phenylmethyl)pyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C20 H25 N5 O

Formal charge

0

Molecular weight

351.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc3ccccc3)C4
SMILES CACTVS 3.352 CC(C)n1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4ccccc4
SMILES OpenEye OEToolkits 1.7.0 CC1CN(CC1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4
Canonical SMILES CACTVS 3.352 CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H]3C)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4

IUPAC InChI

InChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1

IUPAC InChI key

PUGMRQMXTZPAIZ-RHSMWYFYSA-N
JAR

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned