BioLiP

PDB

BioLiP

PDB CCD ID:

SDM

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O S

InChI:

InChI=1S/C11H12N2OS/c1-2-14-8-4-3-5-9-7(8)6-10(15-9)11(12)13/h3-6H,2H2,1H3,(H3,12,13)

InChIKey:

LOIXMYZGPMLLIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	N=C(N)c1cc2c(cccc2s1)OCC
OpenEye OEToolkits 2.0.7	CCOc1cccc2c1cc(s2)C(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1cc2c(cccc2s1)OCC)/N
CACTVS 3.385	CCOc1cccc2sc(cc12)C(N)=N

Name:

4-ethoxy-1-benzothiophene-2-carboximidamide

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).