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SummaryGeometryRelated PDB entries

UIJ

Summary
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol
Formula:C21 H31 N5 O7
Formal charge:0
Formula weight:465.5 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol
OpenEye OEToolkits2.0.7(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitro-phenyl]amino]hexyl]piperidine-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(C)on1
InChIInChI1.06InChI=1S/C21H31N5O7/c1-13-23-21(24-33-13)14-6-7-15(16(10-14)26(31)32)22-8-4-2-3-5-9-25-11-18(28)20(30)19(29)17(25)12-27/h6-7,10,17-20,22,27-30H,2-5,8-9,11-12H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeyInChI1.06SXCQSQXLSZADIS-IYWMVGAKSA-N
SMILES_CANONICALCACTVS3.385Cc1onc(n1)c2ccc(NCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c(c2)[N+]([O-])=O
SMILESCACTVS3.385Cc1onc(n1)c2ccc(NCCCCCCN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c(c2)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nc(no1)c2ccc(c(c2)[N+](=O)[O-])NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
SMILESOpenEye OEToolkits2.0.7Cc1nc(no1)c2ccc(c(c2)[N+](=O)[O-])NCCCCCCN3CC(C(C(C3CO)O)O)O

222415

건을2024-07-10부터공개중

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