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BioLiP

PDB CCD ID: MWJ
Number of entries in BioLiP: 8
Chemical formula: C7 H7 Br O
InChI: InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
InChIKey: IWJGMJHAIUBWKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(cc(C)c1O)Br
OpenEye OEToolkits 2.0.7Cc1cc(ccc1O)Br
CACTVS 3.385Cc1cc(Br)ccc1O
Name:4-bromo-2-methylphenol
ChEMBL: CHEMBL224022
ZINC: ZINC000000054688
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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