BioLiP

PDB

BioLiP

PDB CCD ID:

A1AP0

Number of entries in BioLiP:

Chemical formula:

C21 H18 N2 O4 S

InChI:

InChI=1S/C21H18N2O4S/c1-26-11-9-23-17-7-6-15(22-20(24)14-8-10-27-13-14)12-19(17)28-18-5-3-2-4-16(18)21(23)25/h2-8,10,12-13H,9,11H2,1H3,(H,22,24)

InChIKey:

TVLKVTPWFJYRNA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)c4ccoc4
CACTVS 3.385	COCCN1C(=O)c2ccccc2Sc3cc(NC(=O)c4cocc4)ccc13
ACDLabs 12.01	O=C(Nc1ccc2N(CCOC)C(=O)c3ccccc3Sc2c1)c1ccoc1

Name:

N-[10-(2-methoxyethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl]furan-3-carboxamide

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).