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BioLiP

PDB CCD ID: 5BM
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N6 S2
InChI: InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
InChIKey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N)SC(=C(C#N)C(=C(N)Sc2ccccc2N)C#N)N
CACTVS 3.341NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc2ccccc2N
ACDLabs 10.04N#C\C(=C(/Sc1ccccc1N)N)C(/C#N)=C(/Sc2ccccc2N)N
CACTVS 3.341N\C(Sc1ccccc1N)=C(C#N)/C(C#N)=C(\N)Sc2ccccc2N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N)S/C(=C(\C#N)/C(=C(N)Sc2ccccc2N)C#N)/N
Name:(2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
ChEMBL: CHEMBL34704
DrugBank: DB17060
ZINC: ZINC000100007148
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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