BioLiP

PDB

BioLiP

PDB CCD ID:

ET7

Number of entries in BioLiP:

Chemical formula:

C23 H19 F N2 O2 S

InChI:

InChI=1S/C23H19FN2O2S/c1-2-26-19-12-11-17(25-22(27)13-15-7-9-16(24)10-8-15)14-21(19)29-20-6-4-3-5-18(20)23(26)28/h3-12,14H,2,13H2,1H3,(H,25,27)

InChIKey:

HMFFZASNCXIJTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)Cc4ccc(cc4)F
CACTVS 3.385	CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4ccc(F)cc4)ccc13

Name:

~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide

ZINC:

ZINC000064666648

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).