Chemical Components in the PDB

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7RG : Summary

Code

7RG

One-letter code

X

Molecule name

6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.6 6-[(1S,3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C20 H25 N7 O2

Formal charge

0

Molecular weight

395.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2NC(=Nc1n(ncc12)C3CCOCC3)C5C(C)CN(Cc4ncccn4)C5
SMILES CACTVS 3.370 C[CH]1CN(C[CH]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5
SMILES OpenEye OEToolkits 1.7.6 CC1CN(CC1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5
Canonical SMILES CACTVS 3.370 C[C@@H]1CN(C[C@H]1C2=Nc3n(ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5

IUPAC InChI

InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1

IUPAC InChI key

IWXUVYOOUMLUTQ-CZUORRHYSA-N
7RG

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-21

Last modified at

2013-02-22

Status

Released

Obsoleted

Not Assigned