Chemical Components in the PDB

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A5Y : Summary

Code

A5Y

One-letter code

X

Molecule name

6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.6 6-[(3-fluorophenyl)methylsulfanyl]-2-(oxetan-3-yl)-5-phenyl-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C21 H17 F N4 O2 S

Formal charge

0

Molecular weight

408.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N3(C(c2cn(C1COC1)nc2N=C3SCc4cc(ccc4)F)=O)c5ccccc5
SMILES CACTVS 3.385 Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5
Canonical SMILES CACTVS 3.385 Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5

IUPAC InChI

InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2

IUPAC InChI key

IBYYWHNJSYBLSJ-UHFFFAOYSA-N
A5Y

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-07

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned