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BioLiP

PDB CCD ID: H9X
Number of entries in BioLiP: 1
Chemical formula: C12 H13 Br2 N3 O6 S
InChI: InChI=1S/C12H13Br2N3O6S/c13-7-1-3-9(4-2-7)24(22,23)15-12-10(16(18)19)5-8(14)6-11(12)17(20)21/h1-6,15,18-23H
InChIKey: NHTMTRVPPRZTCB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1S(Nc2c(cc(cc2N(O)O)Br)N(O)O)(O)O)Br
CACTVS 3.385ON(O)c1cc(Br)cc(N(O)O)c1N[S](O)(O)c2ccc(Br)cc2
Name:5-bromanyl-N2-[(4-bromophenyl)-bis(oxidanyl)-$l^4-sulfanyl]-N1,N1,N3,N3-tetrakis(oxidanyl)benzene-1,2,3-triamine
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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