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BioLiP

PDB CCD ID: NJZ
Number of entries in BioLiP: 1
Chemical formula: C10 H13 Br N4 S2
InChI: InChI=1S/C10H13BrN4S2/c11-8-2-6(4-16-9(12)13)1-7(3-8)5-17-10(14)15/h1-3H,4-5H2,(H3,12,13)(H3,14,15)
InChIKey: KHMFYTPEFLUGGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\SCc1cc(cc(c1)CS/C(=N/[H])/N)Br)/N
OpenEye OEToolkits 2.0.7c1c(cc(cc1CSC(=N)N)Br)CSC(=N)N
CACTVS 3.385NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1
Name:[3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate
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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