Chemical Components in the PDB

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K47 : Summary

Code

K47

One-letter code

X

Molecule name

[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
OpenEye OEToolkits 2.0.6 [(3~{S})-3-[8-(1-ethyl-5-methyl-pyrazol-4-yl)-9-methyl-purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

Formula

C22 H29 N7 O3

Formal charge

0

Molecular weight

439.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3)OC5CN(C(=O)C4CCOCC4)CC5)C
SMILES CACTVS 3.385 CCn1ncc(c1C)c2nc3c(O[CH]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
SMILES OpenEye OEToolkits 2.0.6 CCn1c(c(cn1)c2nc3c(n2C)ncnc3OC4CCN(C4)C(=O)C5CCOCC5)C
Canonical SMILES CACTVS 3.385 CCn1ncc(c1C)c2nc3c(O[C@H]4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1c(c(cn1)c2nc3c(n2C)ncnc3O[C@H]4CCN(C4)C(=O)C5CCOCC5)C

IUPAC InChI

InChI=1S/C22H29N7O3/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3/t16-/m0/s1

IUPAC InChI key

FHKPLLOSJHHKNU-INIZCTEOSA-N
K47

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-26

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned