BioLiP

PDB

BioLiP

PDB CCD ID:

H38

Number of entries in BioLiP:

Chemical formula:

C22 H18 N4 S2

InChI:

InChI=1S/C22H18N4S2/c23-21(19-9-3-11-27-19)25-17-7-1-5-15(13-17)16-6-2-8-18(14-16)26-22(24)20-10-4-12-28-20/h1-14H,(H2,23,25)(H2,24,26)

InChIKey:

ACHJMDNIBGAZJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	[H]/N=C(\Nc1cc(ccc1)c2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4
ACDLabs 12.01	s1cccc1C(=[N@H])Nc2cccc(c2)c3cc(ccc3)NC(=[N@H])c4sccc4
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)c3cccc(c3)NC(=N)c4cccs4
CACTVS 3.370	N=C(Nc1cccc(c1)c2cccc(NC(=N)c3sccc3)c2)c4sccc4

Name:

N,N'-biphenyl-3,3'-diyldithiophene-2-carboximidamide

ChEMBL:

CHEMBL3125050

ZINC:

ZINC000098208983

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).