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9GH

Summary
Name:2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid
Formula:C16 H16 I N3 O3 S
Formal charge:0
Formula weight:457.286 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23)
InChIKeyInChI1.03SEBJATZOIHUGAU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3
SMILESCACTVS3.385CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3
SMILES_CANONICALOpenEye OEToolkits2.0.6CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O
SMILESOpenEye OEToolkits2.0.6CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O

217705

PDB entries from 2024-03-27

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