0S2

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Summary

Name:5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
Formula:C22 H31 N O3 S
Formal charge:0
Molecular weight:389.551 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
OpenEye OEToolkits1.7.65-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexyl)carbonyl-propan-2-yl-amino]thiophene-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2
InChIInChI1.03InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-
InChIKeyInChI1.03QZGDCCMKSRXDDS-WKILWMFISA-N
SMILES_CANONICALCACTVS3.370CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
SMILESCACTVS3.370CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C
SMILESOpenEye OEToolkits1.7.6CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C
171916
PDB entries from 2020-12-02