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BioLiP

PDB CCD ID: 9V9
Number of entries in BioLiP: 0
Chemical formula: C11 H15 N2 O8 P S
InChI: InChI=1S/C11H15N2O8PS/c1-5-2-13(10(23)12-8(5)15)9-6-7(14)11(21-9,3-19-6)4-20-22(16,17)18/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,23)(H2,16,17,18)/t6-,7+,9-,11-/m1/s1
InChIKey: OQJRNZAUGSRQOO-YRCORFKGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O)C(=S)NC1=O
CACTVS 3.385CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=S)NC1=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=S)NC1=O)C2C3C(C(O2)(CO3)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6CC1=CN(C(=S)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=O)(O)O)O
ACDLabs 12.01C1(=O)NC(N(C=C1C)C2OC3(COP(O)(O)=O)C(C2OC3)O)=S
Name:1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
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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