SEQ2FUN

BioLiP

PDB CCD ID: G0F
Number of entries in BioLiP: 3
Chemical formula: C12 H21 N2 O5 P S
InChI: InChI=1S/C12H21N2O5PS/c1-9-12(15)11(7-13-4-3-5-21-2)10(6-14-9)8-19-20(16,17)18/h6,13,15H,3-5,7-8H2,1-2H3,(H2,16,17,18)
InChIKey: AGFAHJKGUOFCGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCSC)O
CACTVS 3.385CSCCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O
Name:[6-methyl-4-[(3-methylsulfanylpropylamino)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
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).