trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol (Q27452459)

CHEMBL2408611 (English)

19 October 2016

chemical formula

C₂₂H₁₉ClN₆O₂S

1 reference

stated in

RCSB protein data bank

PDB ligand ID

1UO

16 February 2021

canonical SMILES

NC1=NC=C(C=2C=NN(C2)C3CCC(O)CC3)C=4C(Cl)=C(OC14)C=5C=CC=C6N=NSC56

1 reference

CHEMBL2408611 (English)

19 October 2016

isomeric SMILES

NC1=NC=C(C=2C=NN(C2)[C@@H]3CC[C@@H](O)CC3)C=4C(Cl)=C(OC14)C=5C=CC=C6N=NSC56

1 reference

CHEMBL2408611 (English)

InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-

19 October 2016

Identifiers

InChI

1 reference

CHEMBL2408611 (English)

IXXBWYJJOYSCNJ-JOCQHMNTSA-N

19 October 2016

InChIKey

1 reference

CHEMBL2408611 (English)

19 October 2016

1 reference

trans-4-{4-[7-Amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol (English)

19 October 2016

1 reference

CHEMBL2408611 (English)

19 October 2016

0 references

1 reference

4L53 (English)