SEQ2FUN

BioLiP

PDB CCD ID: 1T1
Number of entries in BioLiP: 2
Chemical formula: C28 H48 N5 O8 P
InChI: InChI=1S/C28H48N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h19-21,24-25,28,35-36H,2-18H2,1H3,(H,37,38)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1
InChIKey: SWOLRYFPKWBFHG-VGSCBBJJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:stearoyl adenylate;
5'-O-[(R)-hydroxy(octadecanoyloxy)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).