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SummaryGeometryRelated PDB entries

G73

Summary
Name:(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
Formula:C23 H21 N7 O
Formal charge:0
Formula weight:411.459 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
OpenEye OEToolkits1.7.6(E)-3-[4-[[6-[(4-methoxyphenyl)amino]-7H-purin-2-yl]amino]-3,5-dimethyl-phenyl]prop-2-enenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#C\C=C\c1cc(c(c(c1)C)Nc2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C
InChIInChI1.03InChI=1S/C23H21N7O/c1-14-11-16(5-4-10-24)12-15(2)19(14)28-23-29-21-20(25-13-26-21)22(30-23)27-17-6-8-18(31-3)9-7-17/h4-9,11-13H,1-3H3,(H3,25,26,27,28,29,30)/b5-4+
InChIKeyInChI1.03IDEUQSZAIWGGSN-SNAWJCMRSA-N
SMILES_CANONICALCACTVS3.370COc1ccc(Nc2nc(Nc3c(C)cc(\C=C\C#N)cc3C)nc4nc[nH]c24)cc1
SMILESCACTVS3.370COc1ccc(Nc2nc(Nc3c(C)cc(C=CC#N)cc3C)nc4nc[nH]c24)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C)/C=C/C#N
SMILESOpenEye OEToolkits1.7.6Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc(cc4)OC)[nH]cn3)C)C=CC#N

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PDB entries from 2024-07-10

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