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SummaryGeometryRelated PDB entries

1Q3

Summary
Name:(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
Formula:C16 H15 N7 O
Formal charge:0
Formula weight:321.337 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
OpenEye OEToolkits1.7.6(1R,2S)-2-[[8-oxidanylidene-2-(1H-pyrazol-4-yl)-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3
InChIInChI1.03InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1
InChIKeyInChI1.03GGNYHYINELGWQU-CABZTGNLSA-N
SMILES_CANONICALCACTVS3.370O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4
SMILESCACTVS3.370O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O
SMILESOpenEye OEToolkits1.7.6c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O

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PDB entries from 2026-01-14

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