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- ChemComp-OE5: 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: OE5
NameName: 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Synonyms: MCP-81

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Chemical information

Composition
Formula: C32H33N7O2 / Number of atoms: 74 / Formula weight: 547.65 / Formal charge: 0
Others

6y6v

Type: non-polymer / PDB classification: HETAIN / Three letter code: OE5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y6V
History
Create componentFeb 28, 2020
Initial releaseMar 11, 2020
Modify synonymsMar 1, 2021
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 3.385Cc1ccc(cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5

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InChI

InChI 1.03InChI=1S/C32H33N7O2/c1-21-10-16-25(17-11-21)38-28(18-27(37-38)32(2,3)4)36-30(40)23-14-12-22(13-15-23)19-34-31(41)26-20-35-39(29(26)33)24-8-6-5-7-9-24/h5-18,20H,19,33H2,1-4H3,(H,34,41)(H,36,40)

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InChIKey

InChI 1.03QFGZYEFHTBOJHO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6y6v:
p38a bound with MCP-81

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