BioLiP

PDB

BioLiP

PDB CCD ID:

H36

Number of entries in BioLiP:

Chemical formula:

C24 H22 N4 O2 S2

InChI:

InChI=1S/C24H22N4O2S2/c25-23(21-9-3-13-31-21)27-17-5-1-7-19(15-17)29-11-12-30-20-8-2-6-18(16-20)28-24(26)22-10-4-14-32-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)

InChIKey:

FJVFGYSUSVNZDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
ACDLabs 12.01	s1cccc1C(=[N@H])Nc4cccc(OCCOc3cc(NC(=[N@H])c2sccc2)ccc3)c4
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)OCCOc2cccc(c2)NC(=N)c3cccs3)NC(=N)c4cccs4
OpenEye OEToolkits 1.7.6	[H]/N=C(\Nc1cc(ccc1)OCCOc2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4

Name:

N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide

ChEMBL:

CHEMBL3128243

ZINC:

ZINC000098208982

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).