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- ChemComp-KCL: ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: KCL
NameName: ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

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Chemical information

Composition
Formula: C16H16N6 / Number of atoms: 38 / Formula weight: 292.338 / Formal charge: 0
Others

8gq0

Type: non-polymer / PDB classification: HETAIN / Three letter code: KCL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GQ0
History
Create componentSep 14, 2022
Initial releaseJan 18, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2)NCCc3c[nH]c4c3cccc4

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SMILES CANONICAL

CACTVS 3.385Cc1nnc2ccc(NCCc3c[nH]c4ccccc34)nn12
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2)NCCc3c[nH]c4c3cccc4

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InChI

InChI 1.06InChI=1S/C16H16N6/c1-11-19-20-16-7-6-15(21-22(11)16)17-9-8-12-10-18-14-5-3-2-4-13(12)14/h2-7,10,18H,8-9H2,1H3,(H,17,21)

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InChIKey

InChI 1.06BINRVQZAEZOQTG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8gq0:
Crystal structure of BRD4 bromodomain 1 (BD1) in complex with STL233497

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