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- ChemComp-3JA: 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3JA
NameName: 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

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Chemical information

Composition
Formula: C14H16N6O / Number of atoms: 37 / Formula weight: 284.316 / Formal charge: 0
Others

4w8d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3JA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W8D
History
Create componentAug 25, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 18, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / 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 12.01n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4
CACTVS 3.385Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)

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InChIKey

InChI 1.03VNWKCLDQBNSJJO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 1.9.24-[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

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PDB entries

Showing all 1 items

PDB-4w8d:
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589).

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