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- ChemComp-2I8: 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2I8
NameName: 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide

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Chemical information

Composition
Formula: C27H25N7O2 / Number of atoms: 61 / Formula weight: 479.533 / Formal charge: 0
Others

7ovn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2I8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OVN
History
Create componentJun 15, 2021
Initial releaseJul 20, 2022
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 3.385CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)c5ccccc5C
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)c3ccccc3C)c4c5ccccc5[nH]n4

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)c5ccccc5C
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)c3ccccc3C)c4c5ccccc5[nH]n4

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InChI

InChI 1.03InChI=1S/C27H25N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h4-14,16H,3,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)

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InChIKey

InChI 1.03QQDZTTUGTUHXSR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ovn:
Protein kinase MKK7 in complex with tolyl-substituted indazole

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