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- ChemComp-A3Q: 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: A3Q
NameName: 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C14H9N3O / Number of atoms: 27 / Formula weight: 235.241 / Formal charge: 0
Others

5ops

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A3Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OPS
History
Create componentAug 10, 2017
Initial releaseOct 25, 2017
External linksUniChem / ChemSpider / 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 3.385Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23
OpenEye OEToolkits 2.0.6c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23
OpenEye OEToolkits 2.0.6c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N

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InChI

InChI 1.03InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)

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InChIKey

InChI 1.03NSJGIUMXLVXGPU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5ops:
Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor

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