SEQ2FUN

BioLiP

PDB CCD ID: A1CD1
Number of entries in BioLiP: 2
Chemical formula: C7 H11 N S
InChI: InChI=1S/C7H11NS/c1-6-2-3-7(9-6)4-5-8/h2-3H,4-5,8H2,1H3
InChIKey: VAYWLNRNWZOIAG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cc1ccc(CCN)s1
CACTVS 3.385Cc1sc(CCN)cc1
OpenEye OEToolkits 3.1.0.0Cc1ccc(s1)CCN
Name:2-(5-methylthiophen-2-yl)ethan-1-amine
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).