BioLiP

PDB

BioLiP

PDB CCD ID:

S8T

Number of entries in BioLiP:

Chemical formula:

C17 H17 F S

InChI:

InChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3

InChIKey:

QEZUZXXLBLAREJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1
OpenEye OEToolkits 2.0.7	CC(C)c1ccc2c(c1)CCc3ccc(cc3S2)F

Name:

9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine;
Isofloxythepin

ZINC:

ZINC000142546492

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).