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- ChemComp-AQ5: (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQ5
NameName: (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane

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Chemical information

Composition
Formula: C20H24N6 / Number of atoms: 50 / Formula weight: 348.445 / Formal charge: 0
Others

5otf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OTF
History
Create componentAug 22, 2017
Initial releaseFeb 21, 2018
External linksUniChem / ChemSpider / ChemicalBook / PubChem / 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 3.385C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
OpenEye OEToolkits 2.0.6c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5ccncn5

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SMILES CANONICAL

CACTVS 3.385C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
OpenEye OEToolkits 2.0.6c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5ccncn5

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InChI

InChI 1.03InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1

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InChIKey

InChI 1.03UELSMLDRSQFVHG-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane

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PDB entries

Showing all 1 items

PDB-5otf:
MRCK beta in complex with BDP-00009066

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