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BioLiP

PDB CCD ID: BB3
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Br2 N O5 S
InChI: InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3
InChIKey: FEYGJZKVMASWJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3cc(c(c(c3)Br)O)Br
CACTVS 3.341CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C
ACDLabs 10.04Brc1cc(cc(Br)c1O)C(=O)c2c3ccc(cc3oc2CC)S(=O)(=O)N(C)C
Name:3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE
DrugBank: DB04142
ZINC: ZINC000014881085
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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