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BioLiP

PDB CCD ID: TLC
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N2 O9 P
InChI: InChI=1S/C12H17N2O9P/c1-6-4-14(11(16)13-9(6)15)10-8-12(17,2-3-21-8)7(23-10)5-22-24(18,19)20/h4,7-8,10,17H,2-3,5H2,1H3,(H,13,15,16)(H2,18,19,20)/t7-,8-,10-,12-/m1/s1
InChIKey: GYCSZLSGLYHOGR-FWSPBBIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@]3(O)CCO[C@H]23)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@@](CCO3)([C@H](O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2C3C(CCO3)(C(O2)COP(=O)(O)O)O
ACDLabs 10.04O=C1C(=CN(C(=O)N1)C3OC(C2(O)CCOC23)COP(=O)(O)O)C
CACTVS 3.341CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[C]3(O)CCO[CH]23)C(=O)NC1=O
Name:2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE;
[3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE
ZINC: ZINC000058633054
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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