SEQ2FUN

BioLiP

PDB CCD ID: 46V
Number of entries in BioLiP: 1
Chemical formula: C8 H8 Br Cl N2 S
InChI: InChI=1S/C8H8BrClN2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)
InChIKey: LXSVLJOSFCRPPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNC(=S)Nc1ccc(cc1Cl)Br
CACTVS 3.385CNC(=S)Nc1ccc(Br)cc1Cl
ACDLabs 12.01Brc1cc(Cl)c(NC(=S)NC)cc1
Name:1-(4-bromo-2-chlorophenyl)-3-methylthiourea
ZINC: ZINC000002888448
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).