BioLiP

PDB

BioLiP

PDB CCD ID:

UXU

Number of entries in BioLiP:

Chemical formula:

C14 H10 F4 O3 S2

InChI:

InChI=1S/C14H10F4O3S2/c1-23(20,21)13-10-9(5-14(17,18)12(10)19)11(22-13)6-2-7(15)4-8(16)3-6/h2-4,12,19H,5H2,1H3/t12-/m0/s1

InChIKey:

UWHUYKGCGHNLEP-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)c1sc(c2CC(F)(F)[CH](O)c12)c3cc(F)cc(F)c3
CACTVS 3.385	C[S](=O)(=O)c1sc(c2CC(F)(F)[C@@H](O)c12)c3cc(F)cc(F)c3
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC(C2O)(F)F
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1c2c(c(s1)c3cc(cc(c3)F)F)CC([C@H]2O)(F)F

Name:

(4~{S})-1-[3,5-bis(fluoranyl)phenyl]-5,5-bis(fluoranyl)-3-methylsulfonyl-4,6-dihydrocyclopenta[c]thiophen-4-ol

ChEMBL:

CHEMBL4639113

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).