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- ChemComp-QWR: 2-[[4-(6-bromanyl-2~{H}-indazol-4-yl)-1,2,3-triazol-1-yl]methyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QWR
NameName: 2-[[4-(6-bromanyl-2~{H}-indazol-4-yl)-1,2,3-triazol-1-yl]methyl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine

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Chemical information

Composition
Formula: C25H27BrN8 / Number of atoms: 61 / Formula weight: 519.439 / Formal charge: 0
Others

8bn8

Type: non-polymer / PDB classification: HETAIN / Three letter code: QWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BN8
History
Create componentNov 15, 2022
Initial releaseSep 20, 2023
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 3.385CC1(C)CCN(CC1)Cc2ccc3nc(Cn4cc(nn4)c5cc(Br)cc6n[nH]cc56)cn3c2
OpenEye OEToolkits 3.1.0.0CC1(CCN(CC1)Cc2ccc3nc(cn3c2)Cn4cc(nn4)c5cc(cc6c5c[nH]n6)Br)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc3nc(Cn4cc(nn4)c5cc(Br)cc6n[nH]cc56)cn3c2
OpenEye OEToolkits 3.1.0.0CC1(CCN(CC1)Cc2ccc3nc(cn3c2)Cn4cc(nn4)c5cc(cc6c5c[nH]n6)Br)C

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InChI

InChI 1.06InChI=1S/C25H27BrN8/c1-25(2)5-7-32(8-6-25)12-17-3-4-24-28-19(14-33(24)13-17)15-34-16-23(30-31-34)20-9-18(26)10-22-21(20)11-27-29-22/h3-4,9-11,13-14,16H,5-8,12,15H2,1-2H3,(H,27,29)

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InChIKey

InChI 1.06RXIOMUYKKTZDFQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bn8:
METTL3-METTL14 heterodimer bound to the SAM competitive small molecule inhibitor STM3006

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