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SummaryGeometryRelated PDB entries

QHF

Summary
Name:N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
Formula:C23 H34 F N5 O5 S
Formal charge:0
Formula weight:511.61 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
OpenEye OEToolkits1.7.0N-[(2S,4S)-1-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl]sulfonyl-4-(5-fluoropyrimidin-2-yl)-2-methyl-pentan-2-yl]-N-hydroxy-methanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cnc(nc1)C(C)CC(N(O)C=O)(C)CS(=O)(=O)N3CCC(CCc2c(onc2C)C)CC3
SMILES_CANONICALCACTVS3.370C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3
SMILESCACTVS3.370C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(cn3)F)N(C=O)O
SMILESOpenEye OEToolkits1.7.0Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)(=O)CC(C)(CC(C)c3ncc(cn3)F)N(C=O)O
InChIInChI1.03InChI=1S/C23H34FN5O5S/c1-16(22-25-12-20(24)13-26-22)11-23(4,29(31)15-30)14-35(32,33)28-9-7-19(8-10-28)5-6-21-17(2)27-34-18(21)3/h12-13,15-16,19,31H,5-11,14H2,1-4H3/t16-,23-/m0/s1
InChIKeyInChI1.03UAGAABCJKYADIR-HJPURHCSSA-N

224931

건을2024-09-11부터공개중

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