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BioLiP

PDB CCD ID: ZZ9
Number of entries in BioLiP: 0
Chemical formula: C21 H36 N5 O8 P
InChI: InChI=1S/C21H36N5O8P/c1-2-3-4-5-6-7-8-9-10-15(27)34-35(30,31)32-11-14-17(28)18(29)21(33-14)26-13-25-16-19(22)23-12-24-20(16)26/h12-15,17-18,21,27-29H,2-11H2,1H3,(H,30,31)(H2,22,23,24)/t14-,15-,17-,18-,21-/m1/s1
InChIKey: DGBHISUNYLJTLF-SQDDPSDBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCC(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCC[C@H](O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04O=P(O)(OC(O)CCCCCCCCCC)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341CCCCCCCCCC[CH](O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.341CCCCCCCCCC[C@H](O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl]adenosine
ZINC: ZINC000058661296
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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