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LB1

Summary
Name:(1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Formula:C13 H20 N2 O4
Formal charge:0
Formula weight:268.309 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
OpenEye OEToolkits2.0.6(1~{S},2~{R},3~{S},4~{R})-3-(4-methylpiperazin-1-yl)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2(C(C(N1CCN(CC1)C)=O)C3CCC2O3)C(O)=O
InChIInChI1.03InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+/m1/s1
InChIKeyInChI1.03JUQMLSGOTNKJKI-YTWAJWBKSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(O)=O
SMILESCACTVS3.385CN1CCN(CC1)C(=O)[CH]2[CH]3CC[CH](O3)[CH]2C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3
SMILESOpenEye OEToolkits2.0.6CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3

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건을2024-07-17부터공개중

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