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SummaryGeometryRelated PDB entries

68F

Summary
Name:(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
Formula:C14 H28 N2 O4
Formal charge:0
Formula weight:288.383 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
OpenEye OEToolkits2.0.4(2~{S},3~{R},4~{S},5~{S})-2-methyl-5-[4-[(2~{S},3~{S},4~{R},5~{S})-5-methyl-3,4-bis(oxidanyl)pyrrolidin-2-yl]butyl]pyrrolidine-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC1C(NC(C1O)C)CCCCC2NC(C)C(O)C2O
InChIInChI1.03InChI=1S/C14H28N2O4/c1-7-11(17)13(19)9(15-7)5-3-4-6-10-14(20)12(18)8(2)16-10/h7-20H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-/m0/s1
InChIKeyInChI1.03FSZVPMVCORPBFY-OPEDVLRTSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1N[C@@H](CCCC[C@@H]2N[C@@H](C)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
SMILESCACTVS3.385C[CH]1N[CH](CCCC[CH]2N[CH](C)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.4C[C@H]1[C@H]([C@H]([C@@H](N1)CCCC[C@H]2[C@@H]([C@@H]([C@@H](N2)C)O)O)O)O
SMILESOpenEye OEToolkits2.0.4CC1C(C(C(N1)CCCCC2C(C(C(N2)C)O)O)O)O

222415

數據於2024-07-10公開中

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