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- ChemComp-4EL: 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4EL
NameName: 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid

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Chemical information

Composition
Formula: C23H21N5O5S2 / Number of atoms: 56 / Formula weight: 511.573 / Formal charge: 0
Others

4ykn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4EL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YKN
History
Create componentMar 10, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c2c(c1ccc(OC)nc1)cc(cc2CNc4ccc(S(=O)(Nc3nnc(C)s3)=O)cc4)C(O)=O
CACTVS 3.385COc1ccc(cn1)c2cc(CNc3ccc(cc3)[S](=O)(=O)Nc4sc(C)nn4)cc(c2)C(O)=O
OpenEye OEToolkits 1.9.2Cc1nnc(s1)NS(=O)(=O)c2ccc(cc2)NCc3cc(cc(c3)C(=O)O)c4ccc(nc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cn1)c2cc(CNc3ccc(cc3)[S](=O)(=O)Nc4sc(C)nn4)cc(c2)C(O)=O
OpenEye OEToolkits 1.9.2Cc1nnc(s1)NS(=O)(=O)c2ccc(cc2)NCc3cc(cc(c3)C(=O)O)c4ccc(nc4)OC

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InChI

InChI 1.03InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)

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InChIKey

InChI 1.03CBZPCOUPBNLTKW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
OpenEye OEToolkits 1.9.23-(6-methoxypyridin-3-yl)-5-[[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]amino]methyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4ykn:
Pi3K alpha lipid kinase with Active Site Inhibitor

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