BioLiP

PDB

BioLiP

PDB CCD ID:

7R2

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 S

InChI:

InChI=1S/C19H26N4S/c1-3-22(2)11-12-23-10-4-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21)

InChIKey:

GDMWZTBOBNMXTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(sccc1)/C(Nc3cc2CCCN(c2cc3)CCN(C)CC)=N
CACTVS 3.385	CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12
OpenEye OEToolkits 2.0.6	CCN(C)CCN1CCCc2c1ccc(c2)NC(=N)c3cccs3
OpenEye OEToolkits 2.0.6	[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)CCCN3CCN(C)CC

Name:

N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide

ChEMBL:

CHEMBL2219913

ZINC:

ZINC000095552482

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).