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- ChemComp-IB5: ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfon... -

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Basic information

EntryDatabase: PDB chemical components / ID: IB5
NameName: ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide

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Chemical information

Composition
Formula: C18H24N4O3S / Number of atoms: 50 / Formula weight: 376.473 / Formal charge: 0
Others

7z4v

Type: non-polymer / PDB classification: HETAIN / Three letter code: IB5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z4V
History
Create componentMar 8, 2022
Initial releaseApr 6, 2022
Modify descriptorAug 22, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n[nH]1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(n[nH]1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3

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InChI

InChI 1.06InChI=1S/C18H24N4O3S/c1-18(2,3)15-12-16(21-20-15)19-17(23)13-6-8-14(9-7-13)26(24,25)22-10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,23)

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InChIKey

InChI 1.06RWSQKAWHFBAQTA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7z4v:
Structure of Serine-Threonine kinase STK25 in complex with compound

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