Chemical Components in the PDB

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WWJ : Summary

Code

WWJ

One-letter code

X

Molecule name

5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.7 5-[[(3~{R})-1-(5-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole

Formula

C17 H22 N6 O

Formal charge

0

Molecular weight

326.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ncnc2c1c(CC)cn2)N3CCCC(C3)Cc4nc(C)no4
SMILES CACTVS 3.385 CCc1c[nH]c2ncnc(N3CCC[CH](C3)Cc4onc(C)n4)c12
SMILES OpenEye OEToolkits 2.0.7 CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)Cc4nc(no4)C
Canonical SMILES CACTVS 3.385 CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)Cc4onc(C)n4)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)Cc4nc(no4)C

IUPAC InChI

InChI=1S/C17H22N6O/c1-3-13-8-18-16-15(13)17(20-10-19-16)23-6-4-5-12(9-23)7-14-21-11(2)22-24-14/h8,10,12H,3-7,9H2,1-2H3,(H,18,19,20)/t12-/m1/s1

IUPAC InChI key

AUNHHPCCLQISEV-GFCCVEGCSA-N
WWJ

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-17

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned