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BioLiP

PDB CCD ID: Y1G
Number of entries in BioLiP: 1
Chemical formula: C16 H11 Br O3
InChI: InChI=1S/C16H11BrO3/c17-11-6-7-12-13(9-15(18)19)16(20-14(12)8-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKey: GRIUNLJADADECO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1c(oc2cc(Br)ccc12)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c(c3ccc(cc3o2)Br)CC(=O)O
ACDLabs 12.01c1c(Br)cc2c(c1)c(c(o2)c3ccccc3)CC(O)=O
Name:(6-bromo-2-phenyl-1-benzofuran-3-yl)acetic acid
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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