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H7D

Summary
Name:(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
Formula:C13 H24 N2 O4 S
Formal charge:0
Formula weight:304.406 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
OpenEye OEToolkits2.0.6(1~{R},2~{S})-2-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(C1C(C(O)=O)CCCCCC1)S(N2CCCC2)(=O)=O
InChIInChI1.03InChI=1S/C13H24N2O4S/c16-13(17)11-7-3-1-2-4-8-12(11)14-20(18,19)15-9-5-6-10-15/h11-12,14H,1-10H2,(H,16,17)/t11-,12+/m1/s1
InChIKeyInChI1.03SEHSQFUMMWGJHC-NEPJUHHUSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2CCCC2
SMILESCACTVS3.385OC(=O)[CH]1CCCCCC[CH]1N[S](=O)(=O)N2CCCC2
SMILES_CANONICALOpenEye OEToolkits2.0.6C1CCC[C@@H]([C@@H](CC1)C(=O)O)NS(=O)(=O)N2CCCC2
SMILESOpenEye OEToolkits2.0.6C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CCCC2

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PDB entries from 2024-07-17

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