SEQ2FUN

BioLiP

PDB CCD ID: A1JAM
Number of entries in BioLiP: 0
Chemical formula: C20 H26 N2 O2 S2
InChI: InChI=1S/C20H26N2O2S2/c1-21-9-4-10-25-14-18-7-3-8-19(22-18)15-26-13-17-6-2-5-16(11-17)12-20(23)24/h2-3,5-8,11,21H,4,9-10,12-15H2,1H3,(H,23,24)
InChIKey: RGFIPOHCCVLJIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCCCSCc1cccc(CSCc2cccc(CC(O)=O)c2)n1
OpenEye OEToolkits 2.0.7CNCCCSCc1cccc(n1)CSCc2cccc(c2)CC(=O)O
Name:2-[3-[[6-[3-(methylamino)propylsulfanylmethyl]pyridin-2-yl]methylsulfanylmethyl]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).