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BioLiP

PDB CCD ID: 2AT
Number of entries in BioLiP: 0
Chemical formula: C13 H19 N2 O9 P
InChI: InChI=1S/C13H19N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h3,5,8-10,12,16H,1,4,6H2,2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
InChIKey: CNJYRVZFMQQJFA-DNRKLUKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC=C)C(=O)NC1=O
CACTVS 3.341CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCC=C)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OC\C=C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC=C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC=C
Name:2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE
ZINC: ZINC000058633507
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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