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BioLiP

PDB CCD ID: XUA
Number of entries in BioLiP: 0
Chemical formula: C11 H16 N5 O6 P Se
InChI: InChI=1S/C11H16N5O6PSe/c1-24-8-7(17)5(2-21-23(18,19)20)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKey: BDEZXTBJEQTGCH-IOSLPCCCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[Se][C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0C[Se][C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O
CACTVS 3.352C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.0C[Se]C1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O
ACDLabs 11.02O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C([Se]C)C3O
Name:2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphate)
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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