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SummaryGeometryRelated PDB entries

IO5

Summary
Name:(2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide
Formula:C24 H28 N6 O2 S
Formal charge:0
Formula weight:464.583 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide
OpenEye OEToolkits2.0.7(2~{S})-2-[3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl]sulfanyl-2-phenyl-ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC(=O)C(Sc1nc(N2CCCN(CCO)CC2)c(C#N)c(CC)c1C#N)c1ccccc1
InChIInChI1.03InChI=1S/C24H28N6O2S/c1-2-18-19(15-25)23(30-10-6-9-29(11-12-30)13-14-31)28-24(20(18)16-26)33-21(22(27)32)17-7-4-3-5-8-17/h3-5,7-8,21,31H,2,6,9-14H2,1H3,(H2,27,32)/t21-/m0/s1
InChIKeyInChI1.03IHXXDZHXEBKTKE-NRFANRHFSA-N
SMILES_CANONICALCACTVS3.385CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N
SMILESCACTVS3.385CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)S[C@@H](c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N

222415

數據於2024-07-10公開中

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