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BioLiP

PDB CCD ID: B2P
Number of entries in BioLiP: 6
Chemical formula: C4 H7 Br O2
InChI: InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
InChIKey: XXSPGBOGLXKMDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(Br)C(O)=O
ACDLabs 12.01BrC(C(=O)O)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C(=O)O)Br
Name:2-bromo-2-methylpropanoic acid
ZINC: ZINC000001672520
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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