SEQ2FUN

BioLiP

PDB CCD ID: VM5
Number of entries in BioLiP: 1
Chemical formula: C21 H13 Br Cl2 F N3 O4 S
InChI: InChI=1S/C21H13BrCl2FN3O4S/c22-16-3-1-12(20(25)21(16)32-14-6-11(10-26)5-13(23)8-14)7-19(29)28-18-4-2-15(9-17(18)24)33(27,30)31/h1-6,8-9H,7H2,(H,28,29)(H2,27,30,31)
InChIKey: SBUUICLVCQQMFP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)Cc2ccc(c(c2F)Oc3cc(cc(c3)Cl)C#N)Br
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)c1
ACDLabs 12.01Brc1ccc(CC(=O)Nc2ccc(cc2Cl)S(N)(=O)=O)c(F)c1Oc1cc(C#N)cc(Cl)c1
Name:2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
ChEMBL: CHEMBL4438269
ZINC: ZINC000043172139
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).