BioLiP

PDB

BioLiP

PDB CCD ID:

A1BT9

Number of entries in BioLiP:

Chemical formula:

C27 H28 N4 S

InChI:

InChI=1S/C27H28N4S/c28-18-24-17-23(21-7-2-1-3-8-21)12-11-22(24)13-14-30-19-20-6-4-9-25(16-20)31-27(29)26-10-5-15-32-26/h1-12,15-17,30H,13-14,18-19,28H2,(H2,29,31)

InChIKey:

KUDFPQMUHWPRNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1cc(ccc1CCNCc2cccc(NC(=N)c3sccc3)c2)c4ccccc4
ACDLabs 14.52	NCc1cc(ccc1CCNCc1cc(ccc1)NC(=N)c1cccs1)c1ccccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(c(c2)CN)CCNCc3cccc(c3)NC(=N)c4cccs4
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\c1cccs1)/Nc2cccc(c2)CNCCc3ccc(cc3CN)c4ccccc4

Name:

N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]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).