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- ChemComp-4DN: 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4DN
NameName: 3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol

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Chemical information

Composition
Formula: C21H21N7O3S / Number of atoms: 53 / Formula weight: 451.502 / Formal charge: 0
Others

4yjs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4DN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YJS
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 12.01O=S1(=O)NCc2c1cc(cc2)Nc3nc(ccn3)N(CCCO)c4cccc5nncc45
CACTVS 3.385OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
OpenEye OEToolkits 1.9.2c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5

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SMILES CANONICAL

CACTVS 3.385OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
OpenEye OEToolkits 1.9.2c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5

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InChI

InChI 1.03InChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26)

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InChIKey

InChI 1.03XIWBNOAYPAXNEG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
OpenEye OEToolkits 1.9.23-[[2-[[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol

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PDB entries

Showing all 1 items

PDB-4yjs:
THE KINASE DOMAIN OF HUMAN SPLEEN TYROSINE (SYK) IN COMPLEX WITH GTC000226

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