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- ChemComp-0MY: N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0MY
NameName: N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide

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Chemical information

Composition
Formula: C19H15ClN4O2S / Number of atoms: 42 / Formula weight: 398.866 / Formal charge: 0
Others

4e20

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0MY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E20
History
Create componentMar 9, 2012
Other modificationJul 5, 2012
Initial releaseSep 28, 2012
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

ACDLabs 12.01Clc1cccc(c1)S(=O)(=O)Nc4ccc(c2cc3c(cc2)nnc3N)cc4
CACTVS 3.370Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N

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SMILES CANONICAL

CACTVS 3.370Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N

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InChI

InChI 1.03InChI=1S/C19H15ClN4O2S/c20-14-2-1-3-16(11-14)27(25,26)24-15-7-4-12(5-8-15)13-6-9-18-17(10-13)19(21)23-22-18/h1-11,24H,(H3,21,22,23)

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InChIKey

InChI 1.03AZLVHYHHBLHABI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
OpenEye OEToolkits 1.7.6N-[4-(3-azanyl-1H-indazol-5-yl)phenyl]-3-chloranyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4e20:
Structure of mouse Tyk-2 complexed to a 3-aminoindazole inhibitor

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