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SummaryGeometryRelated PDB entries

5Y7

Summary
Name:5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide
Formula:C24 H31 Cl N4 O3 S
Formal charge:0
Formula weight:491.046 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.45-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H31ClN4O3S/c1-27-22-5-4-18(14-19(22)17-33(27,30)31)20-15-26-16-21(25)23(20)28-10-7-24(8-11-28)6-3-9-29(24)12-13-32-2/h4-5,14-16H,3,6-13,17H2,1-2H3
InChIKeyInChI1.03GRKOQLWARQVTPO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COCCN1CCCC12CCN(CC2)c3c(Cl)cncc3c4ccc5N(C)[S](=O)(=O)Cc5c4
SMILESCACTVS3.385COCCN1CCCC12CCN(CC2)c3c(Cl)cncc3c4ccc5N(C)[S](=O)(=O)Cc5c4
SMILES_CANONICALOpenEye OEToolkits2.0.4CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CCCN5CCOC)CC4)Cl
SMILESOpenEye OEToolkits2.0.4CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CCCN5CCOC)CC4)Cl

218853

PDB entries from 2024-04-24

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