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BioLiP

PDB CCD ID: SDG
Number of entries in BioLiP: 0
Chemical formula: C10 H14 N5 O6 P Se
InChI: InChI=1S/C10H14N5O6PSe/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23)/t4-,5+,6+/m0/s1
InChIKey: RNSTWFSCXYEWJZ-KVQBGUIXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nc([SeH])c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2[SeH])N
CACTVS 3.341Nc1nc([SeH])c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2[SeH])N
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c([SeH])nc(nc12)N)CC3O
Name:2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purine-6-selenol
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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