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BioLiP

PDB CCD ID: XTH
Number of entries in BioLiP: 0
Chemical formula: C11 H17 N2 O8 P
InChI: InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12-10(6)15)9-3-2-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1
InChIKey: DUSDVRPQFGBMGI-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=CN([C@H]2CC[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)CC2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CCC(C(O2)COP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2CC[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2CC[C@@H]([C@H](O2)COP(=O)(O)O)O
Name:1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE
ZINC: ZINC000058639110
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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