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- ChemComp-3JB: 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3JB
NameName: 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile

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Chemical information

Composition
Formula: C20H17N7O2 / Number of atoms: 46 / Formula weight: 387.395 / Formal charge: 0
Others

4w8e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W8E
History
Create componentAug 25, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 18, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5
CACTVS 3.385Cc1onc(n1)[CH]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34
OpenEye OEToolkits 1.9.2Cc1nc(no1)C2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1onc(n1)[C@H]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34
OpenEye OEToolkits 1.9.2Cc1nc(no1)[C@H]2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N

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InChI

InChI 1.03InChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1

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InChIKey

InChI 1.03SAOVTENLRUIQAM-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
OpenEye OEToolkits 1.9.23-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4w8e:
Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342)

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