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SummaryGeometryRelated PDB entries

ZWV

Summary
Name:(3S)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol
Formula:C28 H42 N8 O3
Formal charge:0
Formula weight:538.685 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S)-3-{[5-amino-1-({3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl}methyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino}hexan-1-ol
OpenEye OEToolkits2.0.7(3~{S})-3-[[5-azanyl-1-[[3-methoxy-5-[1-(oxan-4-yl)piperidin-4-yl]pyridin-2-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]hexan-1-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCCC(CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C3CCN(CC3)C3CCOCC3)c12
InChIInChI1.06InChI=1S/C28H42N8O3/c1-3-4-21(7-12-37)32-27-26-23(33-28(29)34-27)17-31-36(26)18-24-25(38-2)15-20(16-30-24)19-5-10-35(11-6-19)22-8-13-39-14-9-22/h15-17,19,21-22,37H,3-14,18H2,1-2H3,(H3,29,32,33,34)/t21-/m0/s1
InChIKeyInChI1.06RZRJLAWKPZNKQG-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C4CCN(CC4)C5CCOCC5)c12
SMILESCACTVS3.385CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3ncc(cc3OC)C4CCN(CC4)C5CCOCC5)c12
SMILES_CANONICALOpenEye OEToolkits2.0.7CCC[C@@H](CCO)Nc1c2c(cnn2Cc3c(cc(cn3)C4CCN(CC4)C5CCOCC5)OC)nc(n1)N
SMILESOpenEye OEToolkits2.0.7CCCC(CCO)Nc1c2c(cnn2Cc3c(cc(cn3)C4CCN(CC4)C5CCOCC5)OC)nc(n1)N

221716

PDB entries from 2024-06-26

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