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BioLiP

PDB CCD ID: 3G5
Number of entries in BioLiP: 3
Chemical formula: C16 H8 Br2 O5
InChI: InChI=1S/C16H8Br2O5/c17-9-5-10-12(19)13(20)14(23-15(10)11(18)6-9)7-1-3-8(4-2-7)16(21)22/h1-6,20H,(H,21,22)
InChIKey: GDOSILZXICLCEI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=C(C(=O)c3cc(cc(c3O2)Br)Br)O)C(=O)O
CACTVS 3.385OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2
ACDLabs 12.01O=C(O)c3ccc(C=2Oc1c(Br)cc(Br)cc1C(=O)C=2O)cc3
Name:4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid
ZINC: ZINC000041195145
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)(download the PDF file).
  • 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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