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SummaryGeometryRelated PDB entries

A1IWC

Summary
Name:4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-heptyl-~{N}-(piperidin-4-ylmethyl)butane-1-sulfonamide
Formula:C31 H48 N6 O3 S
Formal charge:0
Formula weight:584.816 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[3,4-dimethyl-2-(4-methylphenyl)-7-oxidanylidene-pyrazolo[3,4-d]pyridazin-6-yl]-~{N}-heptyl-~{N}-(piperidin-4-ylmethyl)butane-1-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C31H48N6O3S/c1-5-6-7-8-9-20-35(23-27-16-18-32-19-17-27)41(39,40)22-11-10-21-36-31(38)30-29(25(3)33-36)26(4)37(34-30)28-14-12-24(2)13-15-28/h12-15,27,32H,5-11,16-23H2,1-4H3
InChIKeyInChI1.06DVTXDCJEWQTSFM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCN(CC1CCNCC1)[S](=O)(=O)CCCCN2N=C(C)c3c(C)n(nc3C2=O)c4ccc(C)cc4
SMILESCACTVS3.385CCCCCCCN(CC1CCNCC1)[S](=O)(=O)CCCCN2N=C(C)c3c(C)n(nc3C2=O)c4ccc(C)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCN(CC1CCNCC1)S(=O)(=O)CCCCN2C(=O)c3c(c(n(n3)c4ccc(cc4)C)C)C(=N2)C
SMILESOpenEye OEToolkits2.0.7CCCCCCCN(CC1CCNCC1)S(=O)(=O)CCCCN2C(=O)c3c(c(n(n3)c4ccc(cc4)C)C)C(=N2)C

246704

PDB entries from 2025-12-24

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