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- ChemComp-WPR: 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: WPR
NameName: 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine

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Chemical information

Composition
Formula: C20H20N6 / Number of atoms: 46 / Formula weight: 344.413 / Formal charge: 0
Others

8wiu

Type: non-polymer / PDB classification: HETAIN / Three letter code: WPR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8WIU
History
Create componentOct 10, 2023
Initial releaseJan 3, 2024
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 3.385Cc1nn(CC2CC2)c(C)c1c3cncc(c3)c4ccnc5nc[nH]c45
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)CC2CC2)C)c3cc(cnc3)c4ccnc5c4[nH]cn5

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SMILES CANONICAL

CACTVS 3.385Cc1nn(CC2CC2)c(C)c1c3cncc(c3)c4ccnc5nc[nH]c45
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)CC2CC2)C)c3cc(cnc3)c4ccnc5c4[nH]cn5

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InChI

InChI 1.06InChI=1S/C20H20N6/c1-12-18(13(2)26(25-12)10-14-3-4-14)16-7-15(8-21-9-16)17-5-6-22-20-19(17)23-11-24-20/h5-9,11,14H,3-4,10H2,1-2H3,(H,22,23,24)

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InChIKey

InChI 1.06AGXHDPYHRCHDBA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8wiu:
Bromodomain and Extra-terminal Domain (BET) BRD4

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