Chemical Components in the PDB

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9Q9 : Summary

Code

9Q9

One-letter code

X

Molecule name

1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Synonyms

1-cyclopentyl-6-(((R)-1-((S)-3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.6 1-cyclopentyl-6-[[(2~{R})-1-[(3~{S})-3-fluoranylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C17 H23 F N6 O2

Formal charge

0

Molecular weight

362.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=1(NC(c3c(N=1)n(C2CCCC2)nc3)=O)NC(C(=O)N4CCC(F)C4)C
SMILES CACTVS 3.385 C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[CH](F)C4
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)N1CCC(C1)F)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2
Canonical SMILES CACTVS 3.385 C[C@@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC[C@H](F)C4
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C(=O)N1CC[C@@H](C1)F)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2

IUPAC InChI

InChI=1S/C17H23FN6O2/c1-10(16(26)23-7-6-11(18)9-23)20-17-21-14-13(15(25)22-17)8-19-24(14)12-4-2-3-5-12/h8,10-12H,2-7,9H2,1H3,(H2,20,21,22,25)/t10-,11+/m1/s1

IUPAC InChI key

HOQGZKUBNCAZBE-MNOVXSKESA-N
9Q9

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-21

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned