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BioLiP

PDB CCD ID: 1QE
Number of entries in BioLiP: 3
Chemical formula: C24 H22 N4 S2
InChI: InChI=1S/C24H22N4S2/c25-23(21-9-3-13-29-21)27-19-7-1-5-17(15-19)11-12-18-6-2-8-20(16-18)28-24(26)22-10-4-14-30-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)
InChIKey: MNMWXAHXXVXJBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)CCc3cccc(c3)NC(=N)c4cccs4
OpenEye OEToolkits 1.7.6[H]/N=C(\Nc1cc(ccc1)CCc2cc(ccc2)N/C(=N/[H])/c3sccc3)/c4sccc4
CACTVS 3.370N=C(Nc1cccc(CCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
ACDLabs 12.01s1cccc1C(=[N@H])Nc2cccc(c2)CCc3cc(ccc3)NC(=[N@H])c4sccc4
Name:N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
ChEMBL: CHEMBL3128241
ZINC: ZINC000098208009
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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