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SummaryGeometryRelated PDB entries

1UE

Summary
Name:2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
Formula:C16 H12 N4 O S
Formal charge:0
Formula weight:308.358 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one
OpenEye OEToolkits1.7.62-azanyl-5-phenylsulfanyl-3,9-dihydropyrimido[4,5-b]indol-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C3c4c2c(Sc1ccccc1)cccc2nc4N=C(N)N3
InChIInChI1.03InChI=1S/C16H12N4OS/c17-16-19-14-13(15(21)20-16)12-10(18-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H4,17,18,19,20,21)
InChIKeyInChI1.03RURPYDOTPJEGPP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1
SMILESCACTVS3.370NC1=Nc2[nH]c3cccc(Sc4ccccc4)c3c2C(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)Sc2cccc3c2c4c([nH]3)N=C(NC4=O)N

220472

PDB entries from 2024-05-29

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