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- ChemComp-21I: ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 21I
NameName: ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide

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Chemical information

Composition
Formula: C24H25N7O2 / Number of atoms: 58 / Formula weight: 443.501 / Formal charge: 0
Others

7ovm

Type: non-polymer / PDB classification: HETAIN / Three letter code: 21I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OVM
History
Create componentJun 15, 2021
Initial releaseJul 20, 2022
External linksUniChem / ChemSpider / 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 3.385CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)C5CCC5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCC3)c4c5ccccc5[nH]n4

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)C5CCC5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCC3)c4c5ccccc5[nH]n4

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InChI

InChI 1.03InChI=1S/C24H25N7O2/c1-2-22(32)26-17-11-15(23-20-8-3-4-9-21(20)28-29-23)10-16(12-17)24(33)25-13-18-14-31(30-27-18)19-6-5-7-19/h3-4,8-12,14,19H,2,5-7,13H2,1H3,(H,25,33)(H,26,32)(H,28,29)

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InChIKey

InChI 1.03BPAOQMOHTMHCAO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ovm:
Protein kinase MKK7 in complex with cyclobutyl-substituted indazole

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