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BioLiP

PDB CCD ID: QSV
Number of entries in BioLiP: 0
Chemical formula: C20 H24 N8 S
InChI: InChI=1S/C20H24N8S/c1-11(25-27-19(21)23-3)13-5-7-17-15(9-13)16-10-14(6-8-18(16)29-17)12(2)26-28-20(22)24-4/h5-10H,1-4H3,(H3,21,23,27)(H3,22,24,28)/b25-11+,26-12+
InChIKey: XCSSSGMWRCNFBK-KOZSXFMUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(C)=N\NC(=N)NC
OpenEye OEToolkits 2.0.7CC(=NNC(=N)NC)c1ccc2c(c1)c3cc(ccc3s2)C(=NNC(=N)NC)C
CACTVS 3.385CNC(=N)NN=C(C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC
ACDLabs 12.01N(/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3)\C(=N\N/C(NC)=N)C
OpenEye OEToolkits 2.0.7[H]/N=C(\N/N=C(/c1cc2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC)/C)\C)/NC
Name:(2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)
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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