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- ChemComp-OSZ: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-pipera... -

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ID or keywords:

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Basic information

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

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Chemical information

Composition
Formula: C32H41N7O3 / Number of atoms: 83 / Formula weight: 571.713 / Formal charge: 0
Others

6yjc

Type: non-polymer / PDB classification: HETAIN / Three letter code: OSZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YJC
History
Create componentApr 3, 2020
Initial releaseJul 15, 2020
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 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)N5CCNCC5)N

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SMILES CANONICAL

CACTVS 3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N5CCNCC5)N

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InChI

InChI 1.03InChI=1S/C32H41N7O3/c33-29-27(22-36-39(29)26-9-5-2-6-10-26)31(41)35-21-24-11-14-25(15-12-24)30(40)37-28(16-13-23-7-3-1-4-8-23)32(42)38-19-17-34-18-20-38/h2,5-6,9-12,14-15,22-23,28,34H,1,3-4,7-8,13,16-21,33H2,(H,35,41)(H,37,40)/t28-/m0/s1

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InChIKey

InChI 1.03ZUFIQRHWQJDYDJ-NDEPHWFRSA-N

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PDB entries

Showing all 1 items

PDB-6yjc:
Crystal structure of p38alpha in complex with SR154

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