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SummaryGeometryRelated PDB entries

DTJ

Summary
Name:4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
Formula:C33 H36 N6 O5
Formal charge:0
Formula weight:596.676 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
OpenEye OEToolkits2.0.64-~{tert}-butyl-~{N}-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(c5ccc(C(=O)Nc1cccc(c1CO)C2=NN(C(C(=C2)Nc3ccc(cn3)C(=O)N4CCOCC4)=O)C)cc5)(C)C
InChIInChI1.03InChI=1S/C33H36N6O5/c1-33(2,3)23-11-8-21(9-12-23)30(41)36-26-7-5-6-24(25(26)20-40)27-18-28(32(43)38(4)37-27)35-29-13-10-22(19-34-29)31(42)39-14-16-44-17-15-39/h5-13,18-19,40H,14-17,20H2,1-4H3,(H,34,35)(H,36,41)
InChIKeyInChI1.03SXPUZMXHGHCZEG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO
SMILESCACTVS3.385CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4CO
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2CO)C3=NN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C
SMILESOpenEye OEToolkits2.0.6CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2CO)C3=NN(C(=O)C(=C3)Nc4ccc(cn4)C(=O)N5CCOCC5)C

246704

PDB entries from 2025-12-24

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