5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid (Q27451360)

CHEMBL2041669 (English)

19 October 2016

chemical formula

C₂₂H₃₁NO₃S

1 reference

stated in

RCSB protein data bank

PDB ligand ID

0S2

16 February 2021

canonical SMILES

CC(C)N(C(=O)C1CCC(C)CC1)C=2C=C(C#CC(C)(C)C)SC2C(=O)O

1 reference

CHEMBL2041669 (English)

19 October 2016

isomeric SMILES

CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)C=2C=C(C#CC(C)(C)C)SC2C(=O)O

1 reference

CHEMBL2041669 (English)

InChI=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-

19 October 2016

Identifiers

InChI

1 reference

CHEMBL2041669 (English)

QZGDCCMKSRXDDS-WKILWMFISA-N

19 October 2016

InChIKey

1 reference

CHEMBL2041669 (English)

19 October 2016

1 reference

5-(3,3-Dimethyl-1-butyn-1-yl)-3-{isopropyl[(trans-4-methylcyclohexyl)carbonyl]amino}-2-thiophenecarboxylic acid (English)

19 October 2016

1 reference

CHEMBL2041669 (English)

19 October 2016

0 references

1 reference

4EO6 (English)