SEQ2FUN

BioLiP

PDB CCD ID: A1I8Q
Number of entries in BioLiP: 0
Chemical formula: C17 H25 N O2 S2
InChI: InChI=1S/C17H25NO2S2/c1-14(11-21-8-4-7-18-2)12-22-13-16-6-3-5-15(9-16)10-17(19)20/h3,5-6,9,18H,1,4,7-8,10-13H2,2H3,(H,19,20)
InChIKey: VHHFTIAJKBKUOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNCCCSCC(=C)CSCc1cccc(c1)CC(=O)O
CACTVS 3.385CNCCCSCC(=C)CSCc1cccc(CC(O)=O)c1
Name:2-[3-[2-[3-(methylamino)propylsulfanylmethyl]prop-2-enylsulfanylmethyl]phenyl]ethanoic acid
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).