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- ChemComp-M0U: 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethy... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: M0U
NameName: 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide

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Chemical information

Composition
Formula: C28H37N5O3 / Number of atoms: 73 / Formula weight: 491.625 / Formal charge: 0
Others

8agl

Type: non-polymer / PDB classification: HETAIN / Three letter code: M0U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AGL
History
Create componentJul 20, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 7, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 3.385CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCC4CCCCC4)cc3
OpenEye OEToolkits 2.0.7CCNC(=O)c1c(n(nn1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCC4CCCCC4)cc3
OpenEye OEToolkits 2.0.7CCNC(=O)c1c(n(nn1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4

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InChI

InChI 1.06InChI=1S/C28H37N5O3/c1-4-30-28(36)26-27(33(32-31-26)23-14-22(18(2)3)24(34)15-25(23)35)21-12-10-20(11-13-21)17-29-16-19-8-6-5-7-9-19/h10-15,18-19,29,34-35H,4-9,16-17H2,1-3H3,(H,30,36)

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InChIKey

InChI 1.06IFJMXDFIGLLVMW-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-8agi:
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with JMC31

PDB-8agj:
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with JMC31

PDB-8agl:
Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with JMC31

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