SEQ2FUN

BioLiP

PDB CCD ID: P58
Number of entries in BioLiP: 1
Chemical formula: C9 H11 N S2
InChI: InChI=1S/C9H11NS2/c1-10(9(11)12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKey: KVRJHAJGPHILSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01S=C(S)N(C)Cc1ccccc1
OpenEye OEToolkits 1.7.0CN(Cc1ccccc1)C(=S)S
CACTVS 3.370CN(Cc1ccccc1)C(S)=S
Name:benzyl(methyl)carbamodithioic acid
ChEMBL: CHEMBL2010499
ZINC: ZINC000001606737
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).