SEQ2FUN

BioLiP

PDB CCD ID: 8EO
Number of entries in BioLiP: 1
Chemical formula: C12 H21 N4 O7 P2 S
InChI: InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/t11-/m0/s1
InChIKey: FAOXQWUECSMMCY-NSHDSACASA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)C[N+]2=C(C(SC2)CCOP(=O)(O)OP(=O)(O)O)C
CACTVS 3.385Cc1ncc(C[N+]2=C(C)[CH](CCO[P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1
CACTVS 3.385Cc1ncc(C[N+]2=C(C)[C@H](CCO[P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)C[N+]2=C([C@@H](SC2)CCOP(=O)(O)OP(=O)(O)O)C
Name:2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-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).