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- ChemComp-TJW: 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TJW
NameName: 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide
Synonyms: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide; inhibitor SR159

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Chemical information

Composition
Formula: C34H45N7O5S / Number of atoms: 92 / Formula weight: 663.83 / Formal charge: 0
Others

7be6

Type: non-polymer / PDB classification: HETAIN / Three letter code: TJW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BE6
History
Create componentDec 23, 2020
Initial releaseMar 3, 2021
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 3.385C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCCC(C1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5

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InChI

InChI 1.03InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30-/m0/s1

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InChIKey

InChI 1.03GODYJVJUBKYVOU-FIBWVYCGSA-N

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PDB entries

Showing all 1 items

PDB-7be6:
Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159

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