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SummaryGeometryRelated PDB entries

A97

Summary
Name:N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
Formula:C31 H39 N7 O2
Formal charge:0
Formula weight:541.687 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
OpenEye OEToolkits2.0.6~{N}-[(6-methyl-2-oxidanylidene-4-propyl-1~{H}-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-propan-2-yl-indazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(c2ccnc(N1CCN(CC1)C)c2)cc(C(NCC3=C(CCC)C=C(NC3=O)C)=O)c5c(c4)n(C(C)C)nc5
InChIInChI1.03InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
InChIKeyInChI1.03ULNXAWLQFZMIHX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4ccnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C
SMILESCACTVS3.385CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4ccnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCC1=C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C)C)c4ccnc(c4)N5CCN(CC5)C
SMILESOpenEye OEToolkits2.0.6CCCC1=C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C)C)c4ccnc(c4)N5CCN(CC5)C

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건을2024-07-10부터공개중

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