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BioLiP

PDB CCD ID: TLN
Number of entries in BioLiP: 0
Chemical formula: C11 H15 N2 O9 P
InChI: InChI=1S/C11H15N2O9P/c1-5-2-13(10(16)12-8(5)15)9-6-7(14)11(22-9,3-20-6)4-21-23(17,18)19/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,16)(H2,17,18,19)/t6-,7+,9-,11-/m1/s1
InChIKey: BXKGBLDLIZEIJX-YRCORFKGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O)C(=O)NC1=O
ACDLabs 10.04O=C1C(=CN(C(=O)N1)C3OC2(C(O)C3OC2)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)NC1=O
Name:[(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000034931654
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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