SEQ2FUN

BioLiP

PDB CCD ID: YAG
Number of entries in BioLiP: 4
Chemical formula: C17 H22 N2 O3 S
InChI: InChI=1S/C17H22N2O3S/c1-22-14-4-2-3-13(9-14)16-18-10-15(23-16)11-19-7-5-17(21,12-20)6-8-19/h2-4,9-10,20-21H,5-8,11-12H2,1H3
InChIKey: FXCZNKJONOHACS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)c2sc(CN3CCC(O)(CO)CC3)cn2
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2ncc(s2)CN3CCC(CC3)(CO)O
Name:4-(hydroxymethyl)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-4-ol
ZINC: ZINC000067713411
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).