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BioLiP

PDB CCD ID: OE2
Number of entries in BioLiP: 6
Chemical formula: C11 H14 Br N3 O5 S
InChI: InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+
InChIKey: LZIKVOPNIDEBQJ-OQLLNIDSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)=N\O
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC(=NO)C(=O)NCCS(=O)(=O)N)Br)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1C/C(=N\O)/C(=O)NCCS(=O)(=O)N)Br)O
CACTVS 3.385N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO
Name:PSAMMAPLIN C
ChEMBL: CHEMBL3586274
ZINC: ZINC000014681576
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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