SEQ2FUN

BioLiP

PDB CCD ID: A1CT1
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N2 S
InChI: InChI=1S/C13H12N2S/c16-13(12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H,15,16)
InChIKey: DLRDKFCFIJLYLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(=S)NCc2cccnc2
CACTVS 3.385S=C(NCc1cccnc1)c2ccccc2
ACDLabs 14.52S=C(NCc1cccnc1)c1ccccc1
Name:N-[(pyridin-3-yl)methyl]benzenecarbothioamide
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).