SEQ2FUN

BioLiP

PDB CCD ID: F06
Number of entries in BioLiP: 3
Chemical formula: C8 H9 Cl N2 S
InChI: InChI=1S/C8H9ClN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKey: SFKYKNIIEFCNBX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=N)SCc1ccccc1Cl
ACDLabs 12.01Clc1ccccc1CSC(=[N@H])N
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CSC(=N)N)Cl
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/SCc1ccccc1Cl
Name:2-chlorobenzyl carbamimidothioate
ChEMBL: CHEMBL1229095
ZINC: ZINC000000096711
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).