BioLiP

PDB

BioLiP

PDB CCD ID:

FOJ

Number of entries in BioLiP:

Chemical formula:

C16 H8 F5 N O4 S

InChI:

InChI=1S/C16H8F5NO4S/c17-8-3-7(6-22)4-9(5-8)26-10-1-2-11-13(12(10)15(18)19)14(23)16(20,21)27(11,24)25/h1-5,14-15,23H/t14-/m1/s1

InChIKey:

HZDKYXAZAPXCKQ-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)C(C(S2(=O)=O)(F)F)O
OpenEye OEToolkits 2.0.6	c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)[C@H](C(S2(=O)=O)(F)F)O
CACTVS 3.385	O[CH]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F
CACTVS 3.385	O[C@@H]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F
ACDLabs 12.01	N#Cc1cc(cc(c1)F)Oc3ccc2S(=O)(=O)C(F)(F)C(c2c3C(F)F)O

Name:

3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile

ChEMBL:

CHEMBL4175320

ZINC:

ZINC000521836526

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).