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BioLiP

PDB CCD ID: MDU
Number of entries in BioLiP: 0
Chemical formula: C11 H17 N2 O9 P
InChI: InChI=1S/C11H17N2O9P/c1-6-3-12(11(17)13(5-14)10(6)16)9-2-7(15)8(22-9)4-21-23(18,19)20/h3,7-9,14-15H,2,4-5H2,1H3,(H2,18,19,20)/t7-,8+,9+/m0/s1
InChIKey: UGQLUWYICJLJKZ-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N(CO)C1=O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)N(C1=O)CO)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C(=C1)C)CO)CC2O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)N(C1=O)CO)C2CC(C(O2)COP(=O)(O)O)O
CACTVS 3.370CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N(CO)C1=O
Name:3-(hydroxymethyl)thymidine 5'-(dihydrogen phosphate)
ZINC: ZINC000058649405
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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