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BioLiP

PDB CCD ID: 08Q
Number of entries in BioLiP: 0
Chemical formula: C12 H20 N3 O7 P S
InChI: InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10-/m0/s1
InChIKey: NNHLQGCWACQGSN-AEJSXWLSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NCCS)O)O
CACTVS 3.370CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)NCCS)O2)C(=O)NC1=O
CACTVS 3.370CC1=CN([C@@H]2C[C@H](O)[C@@H](CO[P](O)(=O)NCCS)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.2CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H]([C@H](O2)COP(=O)(NCCS)O)O
ACDLabs 12.01O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
Name:5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
ZINC: ZINC000098207779
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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