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- ChemComp-KPW: 4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1... -

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Basic information

EntryDatabase: PDB chemical components / ID: KPW
NameName: 4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
Synonyms: I39LT379

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Chemical information

Composition
Formula: C25H26N6O2S / Number of atoms: 60 / Formula weight: 474.578 / Formal charge: 0
Others

6s03

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KPW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S03
History
Create componentJun 13, 2019
Initial releaseJun 3, 2020
Modify synonymsMar 1, 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 3.385Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2c(c3n(n2)CC(C3)(C)C)c4ccnc(c4)Nc5ccc(cc5)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2c(c3n(n2)CC(C3)(C)C)c4ccnc(c4)Nc5ccc(cc5)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C25H26N6O2S/c1-16-5-4-6-20(28-16)24-23(21-14-25(2,3)15-31(21)30-24)17-11-12-27-22(13-17)29-18-7-9-19(10-8-18)34(26,32)33/h4-13H,14-15H2,1-3H3,(H,27,29)(H2,26,32,33)

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InChIKey

InChI 1.03MOQLTEFWRJQFEZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s03:
Carbonic Anhydrase CAIX mimic in complex with inhibitor I39LT379

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