BXN

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Summary

Name:4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
Formula:C23 H33 Cl2 N5 O2 S
Formal charge:0
Molecular weight:514.511 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1
InChIKeyInChI1.03IMQPHOQRHBIWQQ-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[C@@H]4C3)cc2Cl)c1C
SMILESCACTVS3.385Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[CH]4C3)cc2Cl)c1C
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCC[C@@H]4C3)Cl
SMILESOpenEye OEToolkits2.0.6Cc1c(c(n(n1)C)C)N(C)S(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN4CCCC4C3)Cl
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