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BioLiP

PDB CCD ID: H36
Number of entries in BioLiP: 3
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:
SoftwareSMILES
CACTVS 3.370N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
ACDLabs 12.01s1cccc1C(=[N@H])Nc4cccc(OCCOc3cc(NC(=[N@H])c2sccc2)ccc3)c4
OpenEye OEToolkits 1.7.6c1cc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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