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- ChemComp-86H: 6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R... -

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Basic information

EntryDatabase: PDB chemical components / ID: 86H
NameName: 6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C23H20Cl2N6O3S / Number of atoms: 55 / Formula weight: 531.414 / Formal charge: 0
Others

7pue

Type: non-polymer / PDB classification: HETAIN / Three letter code: 86H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PUE
History
Create componentOct 4, 2021
Initial releaseDec 1, 2021
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Clc1cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[CH]4CCNC4)c5c[nH]nc5n3
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)Cl)S(=O)(=O)Nc2ccc(cc2)c3cc(c4c[nH]nc4n3)C(=O)NC5CCNC5

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[C@@H]4CCNC4)c5c[nH]nc5n3
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)Cl)S(=O)(=O)Nc2ccc(cc2)c3cc(c4c[nH]nc4n3)C(=O)N[C@@H]5CCNC5

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InChI

InChI 1.06InChI=1S/C23H20Cl2N6O3S/c24-18-2-1-3-20(21(18)25)35(33,34)31-14-6-4-13(5-7-14)19-10-16(17-12-27-30-22(17)29-19)23(32)28-15-8-9-26-11-15/h1-7,10,12,15,26,31H,8-9,11H2,(H,28,32)(H,27,29,30)/t15-/m1/s1

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InChIKey

InChI 1.06UKMBVWVIQHGQEM-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-7pue:
Human serum and glucocorticoid-regulated kinase 1 in complex with pyrazolopyridine inhibitor 3a

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