SEQ2FUN

BioLiP

PDB CCD ID: S6M
Number of entries in BioLiP: 0
Chemical formula: C20 H31 N6 O9 P
InChI: InChI=1S/C20H31N6O9P/c1-19(2)7-11(8-20(3,4)26(19)30)25-9-12(22-23-25)15-16(28)13(10-34-36(31,32)33)35-17(15)24-6-5-14(27)21-18(24)29/h5-6,9,11,13,15-17,28,30H,7-8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1
InChIKey: YUAIZSADZZEHSX-MWQQHZPXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O
OpenEye OEToolkits 2.0.6CC1(CC(CC(N1O)(C)C)n2cc(nn2)C3C(C(OC3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C
OpenEye OEToolkits 2.0.6CC1(CC(CC(N1O)(C)C)n2cc(nn2)[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C
CACTVS 3.385CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[C@@H]3[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C=CC(=O)NC4=O
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-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).