SEQ2FUN

BioLiP

PDB CCD ID: 60L
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N S
InChI: InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3
InChIKey: BIULJOFRQMLCQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CNCc1cccc(c1)c2cccs2
CACTVS 3.385CNCc1cccc(c1)c2sccc2
Name:~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine
ChEMBL: CHEMBL3780615
ZINC: ZINC000012370292
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).