SEQ2FUN

BioLiP

PDB CCD ID: FPJ
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N6 O7 P
InChI: InChI=1S/C13H19N6O7P/c1-2-7(20)18-27(23,24)25-3-6-9(21)10(22)13(26-6)19-5-17-8-11(14)15-4-16-12(8)19/h4-6,9-10,13,21-22H,2-3H2,1H3,(H2,14,15,16)(H2,18,20,23,24)/t6-,9-,10-,13-/m1/s1
InChIKey: YXHIVTXRAWARSD-ZRFIDHNTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCC(=O)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CCC(=O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCC(=O)N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01c2n(c1c(c(ncn1)N)n2)C3C(C(O)C(COP(NC(=O)CC)(O)=O)O3)O
Name:5'-O-[(R)-hydroxy(propanoylamino)phosphoryl]adenosine
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).