SEQ2FUN

BioLiP

PDB CCD ID: 8AH
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N5 O7 P
InChI: InChI=1S/C12H18N5O7P/c1-4-14-10(13)7-11(15-4)17(5(2)16-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
InChIKey: YUHKBTJEYBIOJY-WOUKDFQISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC1OC(n2c(C)nc3c(N)nc(C)nc32)C(O)C1O
CACTVS 3.385Cc1nc(N)c2nc(C)n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1
OpenEye OEToolkits 2.0.7Cc1nc(c2c(n1)n(c(n2)C)C3C(C(C(O3)COP(=O)(O)O)O)O)N
OpenEye OEToolkits 2.0.7Cc1nc(c2c(n1)n(c(n2)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
CACTVS 3.385Cc1nc(N)c2nc(C)n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Name:5'-O-(dihydroxyphosphanyl)-2,8-dimethyladenosine
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).