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BioLiP

PDB CCD ID: BNT
Number of entries in BioLiP: 10
Chemical formula: C10 H10 Br2 O2
InChI: InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3
InChIKey: GHHZELQYJPWSMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04BrC1=C(C(=O)C(Br)=C(C1=O)C(C)C)C
CACTVS 3.341CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)Br)C(C)C)Br
Name:2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE;
2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE;
DBMIB
ChEMBL: CHEMBL1231418
DrugBank: DB04646
ZINC: ZINC000002011646
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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