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BioLiP

PDB CCD ID: WTA
Number of entries in BioLiP: 13
Chemical formula: C12 H18 N5 O7 P
InChI: InChI=1S/C12H18N5O7P/c1-2-22-25(20,21)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey: MXYRBUKSSSUFQO-WOUKDFQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.385CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.385CCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01C1(C(C(O)C(COP(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3
Name:5'-O-[(S)-ethoxy(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).
  • 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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