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- ChemComp-3FE: 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: 3FE
NameName: 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

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Chemical information

Composition
Formula: C17H15N5O / Number of atoms: 38 / Formula weight: 305.334 / Formal charge: 0
Others

4u8z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3FE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U8Z
History
Create componentAug 7, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 18, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4
CACTVS 3.385N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N

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SMILES CANONICAL

CACTVS 3.385N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 1.9.2c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N

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InChI

InChI 1.03InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)

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InChIKey

InChI 1.03BHTWDJBVZQBRKP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
OpenEye OEToolkits 1.9.23-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzenecarbonitrile

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PDB entries

Showing all 2 items

PDB-4u8z:
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475)

PDB-5op5:
Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor

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