Chemical Components in the PDB

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WXD : Summary

Code

WXD

One-letter code

X

Molecule name

5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.7 5-ethyl-4-[(3~{S})-3-methylsulfonylpiperidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Formula

C14 H20 N4 O2 S

Formal charge

0

Molecular weight

308.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(N1CCCC(C1)S(C)(=O)=O)c2c(CC)cnc2ncn3
SMILES CACTVS 3.385 CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=O)c12
SMILES OpenEye OEToolkits 2.0.7 CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)[S](C)(=O)=O)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)S(=O)(=O)C

IUPAC InChI

InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m0/s1

IUPAC InChI key

KOOLXXAPHSXXFR-NSHDSACASA-N
WXD

wwPDB Information

Atom count

41 (21 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