BioLiP

PDB

BioLiP

PDB CCD ID:

C6V

Number of entries in BioLiP:

Chemical formula:

C25 H17 F3 O4 S

InChI:

InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+

InChIKey:

SJXNPGGVGZXKKI-NYYWCZLTSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)(F)F)cc(cc2)F)cc4)=[C@H]C(=O)O
OpenEye OEToolkits 2.0.6	CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)C=CC(=O)O)F)(F)F
OpenEye OEToolkits 2.0.6	CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)/C=C/C(=O)O)F)(F)F
CACTVS 3.385	CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(C=CC(O)=O)cc4
CACTVS 3.385	CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(/C=C/C(O)=O)cc4

Name:

LSZ102;
(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid

ChEMBL:

CHEMBL4076124

DrugBank:

DB15362

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).