BioLiP

PDB

BioLiP

PDB CCD ID:

K01

Number of entries in BioLiP:

Chemical formula:

C18 H22 N2 O2 S2

InChI:

InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)

InChIKey:

NZTHBWHANVWSRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1c3c(sc1NC(=O)c2sccc2)CCCC3)N(CC)CC
CACTVS 3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc13
OpenEye OEToolkits 1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCCC2

Name:

N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

ChEMBL:

CHEMBL228369

DrugBank:

DB08032

ZINC:

ZINC000000953703

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).