SEQ2FUN

BioLiP

PDB CCD ID: WFL
Number of entries in BioLiP: 1
Chemical formula: C14 H23 N6 O6 P
InChI: InChI=1S/C14H23N6O6P/c1-2-3-4-19-27(23,24)25-5-8-10(21)11(22)14(26-8)20-7-18-9-12(15)16-6-17-13(9)20/h6-8,10-11,14,21-22H,2-5H2,1H3,(H2,15,16,17)(H2,19,23,24)/t8-,10-,11-,14-/m1/s1
InChIKey: JCDWYZKYCCUIPS-IDTAVKCVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCCN[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01CCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7CCCCNP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCCN[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(R)-(butylamino)(hydroxy)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).