BioLiP

PDB

BioLiP

PDB CCD ID:

K5Z

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 S

InChI:

InChI=1S/C14H17N3S/c15-8-4-7-12-11(9-13(18-12)14(16)17)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8,15H2,(H3,16,17)

InChIKey:

MCPMDVYDZQBIHS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1cc(c(s1)CCCN)c2ccccc2)/N
CACTVS 3.385	NCCCc1sc(cc1c2ccccc2)C(N)=N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2cc(sc2CCCN)C(=N)N

Name:

5-(3-azanylpropyl)-4-phenyl-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).