BioLiP

PDB

BioLiP

PDB CCD ID:

KDK

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 S

InChI:

InChI=1S/C17H21N3S/c18-17(19)16-11-14(13-4-2-1-3-5-13)15(21-16)10-12-6-8-20-9-7-12/h1-5,11-12,20H,6-10H2,(H3,18,19)

InChIKey:

YAVOSGXIZPYJCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1sc(CC2CCNCC2)c(c1)c3ccccc3
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1cc(c(s1)CC2CCNCC2)c3ccccc3)\N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(sc2CC3CCNCC3)C(=N)N

Name:

4-phenyl-5-(piperidin-4-ylmethyl)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).