BioLiP

PDB

BioLiP

PDB CCD ID:

F2J

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 S

InChI:

InChI=1S/C18H20N4S/c19-18(17-2-1-11-23-17)21-14-3-4-16-13(12-14)7-10-22(16)15-5-8-20-9-6-15/h1-4,7,10-12,15,20H,5-6,8-9H2,(H2,19,21)

InChIKey:

XLCWIOAUURXLIX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N=C(Nc1ccc2n(ccc2c1)C3CCNCC3)c4sccc4
OpenEye OEToolkits 2.0.6	c1cc(sc1)C(=N)Nc2ccc3c(c2)ccn3C4CCNCC4
OpenEye OEToolkits 2.0.6	[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)ccn3C4CCNCC4
ACDLabs 12.01	c4(/C(Nc1cc2c(cc1)n(cc2)C3CCNCC3)=N)cccs4

Name:

N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-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).