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- ChemComp-OJ5: 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine -

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Basic information

EntryDatabase: PDB chemical components / ID: OJ5
NameName: 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

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Chemical information

Composition
Formula: C16H15ClN4O / Number of atoms: 37 / Formula weight: 314.77 / Formal charge: 0
Others

6yat

Type: non-polymer / PDB classification: HETAIN / Three letter code: OJ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YAT
History
Create componentMar 13, 2020
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C16H15ClN4O/c17-12-3-1-2-11(8-12)13-9-18-15-14(13)16(20-10-19-15)21-4-6-22-7-5-21/h1-3,8-10H,4-7H2,(H,18,19,20)

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InChIKey

InChI 1.03ONFLVQULIQDDSN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6yat:
Crystal structure of STK4 (MST1) in complex with compound 6

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