SEQ2FUN

BioLiP

PDB CCD ID: BBU
Number of entries in BioLiP: 1
Chemical formula: C4 H9 Br
InChI: InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
InChIKey: MPPPKRYCTPRNTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCBr
ACDLabs 10.04BrCCCC
Name:1-BROMOBUTANE
ChEMBL: CHEMBL160949
ZINC: ZINC000002041078
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).