SEQ2FUN

BioLiP

PDB CCD ID: AUJ
Number of entries in BioLiP: 8
Chemical formula: C14 H23 N4 O10 P2 S
InChI: InChI=1S/C14H23N4O10P2S/c1-8-11(4-5-26-30(24,25)28-29(21,22)23)31-13(14(3,19)27-20)18(8)7-10-6-16-9(2)17-12(10)15/h6,19-20H,4-5,7H2,1-3H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/t14-/m0/s1
InChIKey: IMARWCCDLODQKU-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)[C@@](C)(O)OO
CACTVS 3.385Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)(O)OO)c(N)n1
CACTVS 3.385Cc1ncc(Cn2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)OO)c(N)n1
OpenEye OEToolkits 1.7.6Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(C)(O)OO
Name:2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl 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).