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BioLiP

PDB CCD ID: U8U
Number of entries in BioLiP: 0
Chemical formula: C11 H18 N3 O8 P S
InChI: InChI=1S/C11H18N3O8PS/c1-12-2-5-3-14(11(24)13-9(5)17)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,13,17,24)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1
InChIKey: LVNQROXSHGRCLA-FDDDBJFASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNCC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.341CNCC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=S)NC1=O
CACTVS 3.341CNCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=S)NC1=O
ACDLabs 10.04O=C1NC(=S)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CNCC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
Name:5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE
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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