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BioLiP

PDB CCD ID: A1AEK
Number of entries in BioLiP: 10
Chemical formula: C13 H21 N4 O8 P2 S
InChI: InChI=1S/C13H20N4O8P2S/c1-8-11(3-4-24-27(22,23)25-26(19,20)21)28-12(7-18)17(8)6-10-5-15-9(2)16-13(10)14/h5,18H,3-4,6-7H2,1-2H3,(H4-,14,15,16,19,20,21,22,23)/p+1
InChIKey: DKVWQSZJFWOHFA-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01OCc1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N
OpenEye OEToolkits 2.0.7Cc1c(sc([n+]1Cc2cnc(nc2N)C)CO)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N)n1
Name:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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