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- ChemComp-4DQ: N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DQ
NameName: N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C20H18FN7O2S / Number of atoms: 49 / Formula weight: 439.466 / Formal charge: 0
Others

4yjt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YJT
History
Create componentMar 4, 2015
Initial releaseSep 30, 2015
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01Fc3c(N(c2c1cnnc1ccc2)CC)nc(nc3)Nc5cc4S(=O)(=O)NCc4cc5
CACTVS 3.385CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F
OpenEye OEToolkits 1.9.2CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F

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SMILES CANONICAL

CACTVS 3.385CCN(c1cccc2[nH]ncc12)c3nc(Nc4ccc5CN[S](=O)(=O)c5c4)ncc3F
OpenEye OEToolkits 1.9.2CCN(c1cccc2c1cn[nH]2)c3c(cnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5)F

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InChI

InChI 1.03InChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)

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InChIKey

InChI 1.03LLBDUMUPBVPAMJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)-N~4~-ethyl-5-fluoro-N~4~-(1H-indazol-4-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.9.2N2-[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]-N4-ethyl-5-fluoranyl-N4-(1H-indazol-4-yl)pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4yjt:
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000233

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