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- ChemComp-LB8: ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: LB8
NameName: ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C29H32F3N5O3 / Number of atoms: 72 / Formula weight: 555.591 / Formal charge: 0
Others

6sfk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LB8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SFK
History
Create componentAug 2, 2019
Initial releaseSep 11, 2019
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(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)C(=O)N[CH](CCC4CCCCC4)C(N)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)c2cnn(c2C(F)(F)F)c3ccccc3)C(=O)NC(CCC4CCCCC4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)c2cnn(c2C(F)(F)F)c3ccccc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N

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InChI

InChI 1.03InChI=1S/C29H32F3N5O3/c1-18-12-14-20(27(39)35-23(26(33)38)15-13-19-8-4-2-5-9-19)16-24(18)36-28(40)22-17-34-37(25(22)29(30,31)32)21-10-6-3-7-11-21/h3,6-7,10-12,14,16-17,19,23H,2,4-5,8-9,13,15H2,1H3,(H2,33,38)(H,35,39)(H,36,40)/t23-/m0/s1

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InChIKey

InChI 1.03ARAZWGAZTSHNHP-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-6sfk:
Crystal structure of p38 alpha in complex with compound 81 (MCP42)

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