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- ChemComp-9R8: 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9R8
NameName: 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide

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Chemical information

Composition
Formula: C27H28N4O3 / Number of atoms: 62 / Formula weight: 456.536 / Formal charge: 0
Others

5oci

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9R8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OCI
History
Create componentJul 3, 2017
Initial releaseMay 23, 2018
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 3.385CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)c4ccc(cc4)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)c4ccc(cc4)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C27H28N4O3/c1-18-4-3-5-19(14-18)15-24-22-16-23(26(32)17-25(22)29-28-24)27(33)30(2)20-6-8-21(9-7-20)31-10-12-34-13-11-31/h3-9,14,16-17,32H,10-13,15H2,1-2H3,(H,28,29)

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InChIKey

InChI 1.03YSQVIQVAUOYCCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-methyl-3-[(3-methylphenyl)methyl]-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5oci:
Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide

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