BioLiP

PDB

BioLiP

PDB CCD ID:

FKN

Number of entries in BioLiP:

Chemical formula:

C18 H11 Cl F2 N4 O3 S

InChI:

InChI=1S/C18H11ClF2N4O3S/c1-29(26,27)10-3-4-13(19)11(7-10)16-12-8-22-18(23-17(12)25-24-16)28-15-5-2-9(20)6-14(15)21/h2-8H,1H3,(H,22,23,24,25)

InChIKey:

UZKJZUHMKHFCAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[S](=O)(=O)c1ccc(Cl)c(c1)c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23
ACDLabs 10.04	O=S(=O)(c4cc(c2nnc1nc(ncc12)Oc3ccc(F)cc3F)c(Cl)cc4)C
OpenEye OEToolkits 1.5.0	CS(=O)(=O)c1ccc(c(c1)c2c3cnc(nc3[nH]n2)Oc4ccc(cc4F)F)Cl

Name:

3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidine

ZINC:

ZINC000034891899

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).