Chemical Components in the PDB

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3RW : Summary

Code

3RW

One-letter code

X

Molecule name

[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
OpenEye OEToolkits 1.7.2 (4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone

Formula

C21 H22 N8 O

Formal charge

0

Molecular weight

402.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2c1c(ncnc1n(c2)C(C)C)N)c4nc(NCCc3cccnc3)cnc4
SMILES CACTVS 3.370 CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
SMILES OpenEye OEToolkits 1.7.2 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4
Canonical SMILES CACTVS 3.370 CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4

IUPAC InChI

InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)

IUPAC InChI key

WMUOCKJUZCEMCY-UHFFFAOYSA-N
3RW

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-11

Last modified at

2011-11-11

Status

Released

Obsoleted

Not Assigned