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BioLiP

PDB CCD ID: T23
Number of entries in BioLiP: 0
Chemical formula: C12 H19 N2 O8 P
InChI: InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1
InChIKey: MCXXETKRWYMFCI-TURQNECASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=O)NC2=O)C)COP(=O)(O)O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(C2OC)C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1C(OC(C1OC)N2C=C(C(=O)NC2=O)C)COP(=O)(O)O
CACTVS 3.341CO[CH]1[CH](C)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
CACTVS 3.341CO[C@@H]1[C@H](C)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
Name:2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE-5'-PHOSPHATE
DrugBank: DB03249
ZINC: ZINC000058650359
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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