SEQ2FUN

BioLiP

PDB CCD ID: QH3
Number of entries in BioLiP: 1
Chemical formula: C8 H8 Cl2 N2 S
InChI: InChI=1S/C8H8Cl2N2S/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKey: LZTCFLDZLBOLDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/SCc1ccc(c(c1)Cl)Cl
CACTVS 3.385NC(=N)SCc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1CSC(=N)N)Cl)Cl
ACDLabs 12.01Clc1ccc(cc1Cl)CSC(=[N@H])N
Name:3,4-dichlorobenzyl carbamimidothioate
ChEMBL: CHEMBL1229059
ZINC: ZINC000004013992
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).