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BioLiP

PDB CCD ID: GA9
Number of entries in BioLiP: 4
Chemical formula: C24 H13 Br2 Cl O4
InChI: InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
InChIKey: GFGZCXHXQCQRFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl
ACDLabs 10.04Brc1c(O)ccc(c1)C4(OC(=O)c2c3c(c(Cl)cc2)cccc34)c5ccc(O)c(Br)c5
CACTVS 3.341Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
Name:3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE;
4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN
DrugBank: DB04696
ZINC: ZINC000014881294
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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