5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one (Q27454920)

CHEMBL3622183 (English)

19 October 2016

chemical formula

C₂₀H₂₃N₅O₄S

1 reference

stated in

RCSB protein data bank

PDB ligand ID

4S2

16 February 2021

canonical SMILES

OCC1CC(NC2=C(C(=O)NC(=N2)NC3CC3)C4=NC5=CC=CC=C5S4)C(O)C1O

1 reference

CHEMBL3622183 (English)

19 October 2016

isomeric SMILES

OC[C@H]1C[C@@H](NC2=C(C(=O)NC(=N2)NC3CC3)C4=NC5=CC=CC=C5S4)[C@H](O)[C@@H]1O

1 reference

CHEMBL3622183 (English)

InChI=1S/C20H23N5O4S/c26-8-9-7-12(16(28)15(9)27)22-17-14(18(29)25-20(24-17)21-10-5-6-10)19-23-11-3-1-2-4-13(11)30-19/h1-4,9-10,12,15-16,26-28H,5-8H2,(H3,21,22,24,25,29)/t9-,12-,15-,16+/m1/s1

19 October 2016

Identifiers

InChI

1 reference

CHEMBL3622183 (English)

FXWUDZUPMZEZQL-NRXFTUCASA-N

19 October 2016

InChIKey

1 reference

CHEMBL3622183 (English)

19 October 2016

1 reference

RCSB PDB - 4S2 Ligand Summary Page (English)

stated in

RCSB protein data bank

https://www.rcsb.org/ligand/4S2

21 February 2021

reference URL

1 reference

CHEMBL3622183 (English)

19 October 2016

1 reference

0 references

1 reference

4ZTM (English)