Chemical Components in the PDB

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3JW : Summary

Code

3JW

One-letter code

X

Molecule name

Baricitinib

Systematic names

ProgramVersionName
ACDLabs 12.01 {1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
OpenEye OEToolkits 1.9.2 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile

Formula

C16 H17 N7 O2 S

Formal charge

0

Molecular weight

371.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
SMILES CACTVS 3.385 CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 1.9.2 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 1.9.2 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3

IUPAC InChI

InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)

IUPAC InChI key

XUZMWHLSFXCVMG-UHFFFAOYSA-N
3JW

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-28

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned