SEQ2FUN

BioLiP

PDB CCD ID: J47
Number of entries in BioLiP: 10
Chemical formula: C13 H7 Br Cl N O2
InChI: InChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H
InChIKey: FSWFNCWMADYOIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br
ACDLabs 12.01Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2
CACTVS 3.385Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N
Name:5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
ZINC: ZINC000221482715
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).