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BioLiP

PDB CCD ID: MR5
Number of entries in BioLiP: 2
Chemical formula: C13 H7 Br2 N O2
InChI: InChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
InChIKey: DMOJYCAJRLAKQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Brc3cc(c1nc2ccccc2o1)cc(Br)c3O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(o2)c3cc(c(c(c3)Br)O)Br
CACTVS 3.341Oc1c(Br)cc(cc1Br)c2oc3ccccc3n2
Name:4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL;
2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE
ChEMBL: CHEMBL251932
DrugBank: DB08206
ZINC: ZINC000016052439
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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