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BioLiP

PDB CCD ID: IKS
Number of entries in BioLiP: 0
Chemical formula: C9 H14 N3 O7 P Se
InChI: InChI=1S/C9H14N3O7PSe/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(21-8)3-19-20(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey: PXFLZUCOUFTIFX-XVFCMESISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2[Se][CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H]([Se]2)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)C2C(C(C([Se]2)COP(=O)(O)O)O)O
CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2[Se][C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)selenolan-2-yl]methyl 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)(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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