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8DK

Summary
Name:N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
Formula:C22 H20 N6 O4
Formal charge:0
Formula weight:432.432 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)
InChIKeyInChI1.03ZUYKNWLWIGKTSN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
SMILESCACTVS3.385Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O)NCc4ccc5c(c4)OCO5
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O)NCc4ccc5c(c4)OCO5

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PDB entries from 2024-11-06

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