BioLiP

PDB

BioLiP

PDB CCD ID:

K21

Number of entries in BioLiP:

Chemical formula:

C25 H32 N2 O2 S

InChI:

InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3

InChIKey:

KCWGETCFOVJEPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccc2c(c1)CN(CCS2)C(=O)CCN3CCC(CC3)Cc4ccccc4
CACTVS 3.341	COc1ccc2SCCN(Cc2c1)C(=O)CCN3CCC(CC3)Cc4ccccc4
ACDLabs 10.04	O=C(N1Cc2c(SCC1)ccc(OC)c2)CCN4CCC(Cc3ccccc3)CC4

Name:

4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE;
K201

ChEMBL:

CHEMBL1233797

DrugBank:

DB02929

ZINC:

ZINC000000600324

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).