BioLiP

PDB

BioLiP

PDB CCD ID:

KVR

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O3 S

InChI:

InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)

InChIKey:

JIGDAUOKKYKRKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC
CACTVS 3.385	COc1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O

Name:

4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid

ChEMBL:

CHEMBL4594418

DrugBank:

DB16944

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).