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BioLiP

PDB CCD ID: A2L
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N5 O8 P
InChI: InChI=1S/C13H20N5O8P/c1-23-2-3-24-10-7(4-25-27(20,21)22)26-13(9(10)19)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1
InChIKey: LISGIEGLNMXMPT-QYVSTXNMSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OCCOC
CACTVS 3.341COCCO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0COCCO[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=O)(O)O
CACTVS 3.341COCCO[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0COCCOC1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O
Name:3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
ZINC: ZINC000058638478
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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