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

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Basic information

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

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Chemical information

Composition
Formula: C29H35N5O3 / Number of atoms: 72 / Formula weight: 501.62 / Formal charge: 0
Others

6sfj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LBB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SFJ
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(c2)c3ccccc3C)C(=O)N[CH](CCC4CCCCC4)C(N)=O
OpenEye OEToolkits 2.0.7Cc1ccccc1n2cc(cn2)C(=O)Nc3cc(ccc3C)C(=O)NC(CCC4CCCCC4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1NC(=O)c2cnn(c2)c3ccccc3C)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O
OpenEye OEToolkits 2.0.7Cc1ccccc1n2cc(cn2)C(=O)Nc3cc(ccc3C)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N

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InChI

InChI 1.03InChI=1S/C29H35N5O3/c1-19-12-14-22(28(36)32-24(27(30)35)15-13-21-9-4-3-5-10-21)16-25(19)33-29(37)23-17-31-34(18-23)26-11-7-6-8-20(26)2/h6-8,11-12,14,16-18,21,24H,3-5,9-10,13,15H2,1-2H3,(H2,30,35)(H,32,36)(H,33,37)/t24-/m0/s1

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InChIKey

InChI 1.03TUROENOKNBFMBG-DEOSSOPVSA-N

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PDB entries

Showing all 1 items

PDB-6sfj:
Crystal structure of p38 alpha in complex with compound 77 (MCP41)

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