BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTW

Number of entries in BioLiP:

Chemical formula:

C26 H27 N5 S

InChI:

InChI=1S/C26H27N5S/c27-15-23-14-22(20-6-2-1-3-7-20)10-9-21(23)11-12-29-16-19-5-4-8-24(13-19)31-26(28)25-17-30-18-32-25/h1-10,13-14,17-18,29H,11-12,15-16,27H2,(H2,28,31)

InChIKey:

PNPNXQZLXLOQCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)c2ccc(c(c2)CN)CCNCc3cccc(c3)NC(=N)c4cncs4
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\c1cncs1)/Nc2cccc(c2)CNCCc3ccc(cc3CN)c4ccccc4
ACDLabs 14.52	NCc1cc(ccc1CCNCc1cc(ccc1)NC(=N)c1cncs1)c1ccccc1
CACTVS 3.385	NCc1cc(ccc1CCNCc2cccc(NC(=N)c3scnc3)c2)c4ccccc4

Name:

N-{3-[({2-[3-(aminomethyl)[1,1'-biphenyl]-4-yl]ethyl}amino)methyl]phenyl}-1,3-thiazole-5-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).