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SummaryGeometryRelated PDB entries

KWJ

Summary
Name:(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:C20 H17 N7 O2
Formal charge:0
Formula weight:387.395 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits2.0.6(7~{R})-7-methyl-2-[(3-oxidanylidene-1,2-dihydroindazol-6-yl)amino]-5,8-bis(prop-2-ynyl)-7~{H}-pteridin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C4(=O)C(C)N(CC#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C
InChIInChI1.03InChI=1S/C20H17N7O2/c1-4-8-26-12(3)19(29)27(9-5-2)16-11-21-20(23-17(16)26)22-13-6-7-14-15(10-13)24-25-18(14)28/h1-2,6-7,10-12H,8-9H2,3H3,(H,21,22,23)(H2,24,25,28)/t12-/m1/s1
InChIKeyInChI1.03GDTXGHSGLKEJJP-GFCCVEGCSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O
SMILESCACTVS3.385C[CH]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C
SMILESOpenEye OEToolkits2.0.6CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C

219869

PDB entries from 2024-05-15

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