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- ChemComp-GXK: 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: GXK
NameName: 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine

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Chemical information

Composition
Formula: C17H15ClN6 / Number of atoms: 39 / Formula weight: 338.794 / Formal charge: 0
Others

6hx1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GXK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HX1
History
Create componentOct 16, 2018
Initial releaseFeb 27, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385Clc1cc(NCC2CC2)c3ncc(n3n1)c4ccc5n[nH]cc5c4
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3cnc4n3nc(cc4NCC5CC5)Cl)c[nH]n2

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SMILES CANONICAL

CACTVS 3.385Clc1cc(NCC2CC2)c3ncc(n3n1)c4ccc5n[nH]cc5c4
OpenEye OEToolkits 2.0.6c1cc2c(cc1c3cnc4n3nc(cc4NCC5CC5)Cl)c[nH]n2

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InChI

InChI 1.03InChI=1S/C17H15ClN6/c18-16-6-14(19-7-10-1-2-10)17-20-9-15(24(17)23-16)11-3-4-13-12(5-11)8-21-22-13/h3-6,8-10,19H,1-2,7H2,(H,21,22)

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InChIKey

InChI 1.03FLFMYUGDCXTOQI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hx1:
IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2

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