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BioLiP

PDB CCD ID: WT7
Number of entries in BioLiP: 3
Chemical formula: C14 H22 N5 O7 P
InChI: InChI=1S/C14H22N5O7P/c1-2-3-4-24-27(22,23)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,22,23)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChIKey: VOMQEXIAZJZJAB-IDTAVKCVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01C1(C(C(C(O1)n3cnc2c(N)ncnc23)O)O)COP(OCCCC)(=O)O
OpenEye OEToolkits 2.0.7CCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 2.0.7CCCCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCCCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Name:5'-O-[(S)-butoxy(hydroxy)phosphoryl]adenosine
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)(download the PDF file).
  • 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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