SEQ2FUN

BioLiP

PDB CCD ID: 5VA
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N S
InChI: InChI=1S/C12H13NS/c1-13-8-10-3-2-4-11(7-10)12-5-6-14-9-12/h2-7,9,13H,8H2,1H3
InChIKey: SNXSVYZFYWVLHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1cccc(c1)c2cscc2
OpenEye OEToolkits 2.0.4CNCc1cccc(c1)c2ccsc2
Name:~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine
ChEMBL: CHEMBL3780738
ZINC: ZINC000012370365

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).