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BioLiP

PDB CCD ID: QRT
Number of entries in BioLiP: 1
Chemical formula: C10 H14 N3 O10 P
InChI: InChI=1S/C10H14N3O10P/c11-8(17)3-1-5(14)12-10(18)13(3)9-7(16)6(15)4(23-9)2-22-24(19,20)21/h1,4,6-7,9,15-16H,2H2,(H2,11,17)(H,12,14,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1
InChIKey: NQGAULDDRYFBMS-FJGDRVTGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
OpenEye OEToolkits 2.0.7C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.385NC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.385NC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[6-aminocarbonyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-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).
  • 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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