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SummaryGeometryRelated PDB entries

J55

Summary
Name:1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
Formula:C18 H16 Br N7 O3 S
Formal charge:0
Formula weight:490.334 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
OpenEye OEToolkits2.0.6(2~{S})-3-[2-(3-aminocarbonylpyrazolo[3,4-b]pyridin-1-yl)ethanoyl]-~{N}-(6-bromanylpyridin-2-yl)-1,3-thiazolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C1SCCN1C(Cn3c2ncccc2c(n3)C(N)=O)=O)Nc4nc(ccc4)Br
InChIInChI1.03InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1
InChIKeyInChI1.03AOOWOKALXAVACG-SFHVURJKSA-N
SMILES_CANONICALCACTVS3.385NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc3cccc(Br)n3)c4ncccc14
SMILESCACTVS3.385NC(=O)c1nn(CC(=O)N2CCS[CH]2C(=O)Nc3cccc(Br)n3)c4ncccc14
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(nc(c1)Br)NC(=O)[C@H]2N(CCS2)C(=O)Cn3c4c(cccn4)c(n3)C(=O)N
SMILESOpenEye OEToolkits2.0.6c1cc(nc(c1)Br)NC(=O)C2N(CCS2)C(=O)Cn3c4c(cccn4)c(n3)C(=O)N

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PDB entries from 2024-04-17

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