SEQ2FUN

BioLiP

PDB CCD ID: 49Z
Number of entries in BioLiP: 1
Chemical formula: C14 H16 F N S
InChI: InChI=1S/C14H16FNS/c1-11-6-7-13(17-11)10-16-9-8-12-4-2-3-5-14(12)15/h2-7,16H,8-10H2,1H3
InChIKey: NZNHJQFNTSWMCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(CNCCc2ccccc2F)cc1
ACDLabs 12.01Fc1ccccc1CCNCc2sc(cc2)C
OpenEye OEToolkits 1.9.2Cc1ccc(s1)CNCCc2ccccc2F
Name:2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
ChEMBL: CHEMBL1375713
ZINC: ZINC000019871774
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).