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BioLiP

PDB CCD ID: US3
Number of entries in BioLiP: 0
Chemical formula: C10 H15 N2 O7 P Se
InChI: InChI=1S/C10H15N2O7PSe/c1-5-3-12(10(21)11-9(5)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,11,14,21)(H2,15,16,17)/t6-,7+,8+/m0/s1
InChIKey: NJOAZAGHIQNDNL-XLPZGREQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=NC1=O)[SeH]
OpenEye OEToolkits 1.7.0CC1=CN(C(=NC1=O)[SeH])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.0CC1=CN(C(=NC1=O)[SeH])C2CC(C(O2)COP(=O)(O)O)O
CACTVS 3.352CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=NC1=O)[SeH]
ACDLabs 11.02O=P(O)(O)OCC2OC(N1C(=NC(=O)C(=C1)C)[SeH])CC2O
Name:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1H)-one;
2-Se-Thymidine-5'-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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