SEQ2FUN

BioLiP

PDB CCD ID: A1BJU
Number of entries in BioLiP: 1
Chemical formula: C10 H8 Br Cl O2
InChI: InChI=1S/C10H8BrClO2/c11-7-5-6(1-2-8(7)12)10(3-4-10)9(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey: XHRHNFHYFQBJLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1C2(CC2)C(=O)O)Br)Cl
ACDLabs 14.52OC(=O)C1(CC1)c1cc(Br)c(Cl)cc1
CACTVS 3.385OC(=O)C1(CC1)c2ccc(Cl)c(Br)c2
Name:1-(3-bromo-4-chlorophenyl)cyclopropane-1-carboxylic acid
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).