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SummaryGeometryRelated PDB entries

M61

Summary
Name:N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
Formula:C28 H32 N6 O5 S
Formal charge:0
Formula weight:564.656 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
OpenEye OEToolkits1.7.69-[[[(2R)-1,4-dioxan-2-yl]methyl-methyl-sulfamoyl]amino]-11-oxidanylidene-2-(1-piperidin-4-ylpyrazol-4-yl)benzo[4,5]cyclohepta[1,2-b]pyridine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C4c1cc(ccc1C=Cc5ncc(c2cn(nc2)C3CCNCC3)cc45)NS(=O)(=O)N(CC6OCCOC6)C
InChIInChI1.03InChI=1S/C28H32N6O5S/c1-33(17-24-18-38-10-11-39-24)40(36,37)32-22-4-2-19-3-5-27-26(28(35)25(19)13-22)12-20(14-30-27)21-15-31-34(16-21)23-6-8-29-9-7-23/h2-5,12-16,23-24,29,32H,6-11,17-18H2,1H3/t24-/m1/s1
InChIKeyInChI1.03IVWIPVHBADPMSP-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.370CN(C[C@@H]1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(c5)C6CCNCC6
SMILESCACTVS3.370CN(C[CH]1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(c5)C6CCNCC6
SMILES_CANONICALOpenEye OEToolkits1.7.6CN(C[C@@H]1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6
SMILESOpenEye OEToolkits1.7.6CN(CC1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6

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PDB entries from 2024-07-10

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