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BioLiP

PDB CCD ID: WJE
Number of entries in BioLiP: 2
Chemical formula: C19 H13 Br2 N O3
InChI: InChI=1S/C19H13Br2NO3/c20-13-8-15-16(17(21)18(13)24)11-6-7-14(23)12(19(11)25-15)9-22-10-4-2-1-3-5-10/h1-5,8-9,22,24H,6-7H2
InChIKey: PWVSFUXHEKWYBC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1c(Br)cc2oc3c(CCC(=O)C3=CNc4ccccc4)c2c1Br
CACTVS 3.385Oc1c(Br)cc2oc3c(CCC(=O)\C3=C/Nc4ccccc4)c2c1Br
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC=C2c3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)N/C=C\2/c3c(c4c(o3)cc(c(c4Br)O)Br)CCC2=O
Name:(4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one
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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