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- ChemComp-JHO: (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1... -

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Basic information

EntryDatabase: PDB chemical components / ID: JHO
NameName: (2S)-2-[(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-3-(1H-indol-3-yl)propan-1-ol

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Chemical information

Composition
Formula: C18H20N6O / Number of atoms: 45 / Formula weight: 336.391 / Formal charge: 0
Others

7ymg

Type: non-polymer / PDB classification: HETAIN / Three letter code: JHO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YMG
History
Create componentAug 11, 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 3.385CCc1nnc2ccc(N[CH](CO)Cc3c[nH]c4ccccc34)nn12
OpenEye OEToolkits 2.0.7CCc1nnc2n1nc(cc2)NC(Cc3c[nH]c4c3cccc4)CO

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SMILES CANONICAL

CACTVS 3.385CCc1nnc2ccc(N[C@H](CO)Cc3c[nH]c4ccccc34)nn12
OpenEye OEToolkits 2.0.7CCc1nnc2n1nc(cc2)N[C@@H](Cc3c[nH]c4c3cccc4)CO

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InChI

InChI 1.06InChI=1S/C18H20N6O/c1-2-17-21-22-18-8-7-16(23-24(17)18)20-13(11-25)9-12-10-19-15-6-4-3-5-14(12)15/h3-8,10,13,19,25H,2,9,11H2,1H3,(H,20,23)/t13-/m0/s1

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InChIKey

InChI 1.06CKLIDLDTHWLCIM-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-7ymg:
Crystal structure of BRD4 bromodomain 1 (BD1) in complex with 2-({3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}amino)-3-(1H-indol-3-yl)propan-1-ol

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