SEQ2FUN

BioLiP

PDB CCD ID: EOI
Number of entries in BioLiP: 6
Chemical formula: C9 H16 N5 O9 P3 S
InChI: InChI=1S/C9H16N5O9P3S/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)21-5-24(15,27)22-26(19,20)23-25(16,17)18/h3-4,6H,2,5H2,1H3,(H,15,27)(H,19,20)(H2,10,11,12)(H2,16,17,18)/t6-,24-/m1/s1
InChIKey: BMDSOWJDBWVWQG-FMWWOLKHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C[C@H](Cn1cnc2c1ncnc2N)OC[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S
CACTVS 3.385C[CH](Cn1cnc2c(N)ncnc12)OC[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(Cn1cnc2c1ncnc2N)OCP(=O)(OP(=O)(O)OP(=O)(O)O)S
Name:[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-sulfanyl-phosphoryl] phosphono hydrogen 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).