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BioLiP

PDB CCD ID: WUV
Number of entries in BioLiP: 1
Chemical formula: C10 H14 N2 O4 S
InChI: InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
InChIKey: CPEAGKYEYPXTSP-XLPZGREQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CS)O
CACTVS 3.385CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)CS)O
ACDLabs 12.01C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)O2)O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CS)O2)C(=O)NC1=O
Name:5'-thiothymidine
ChEMBL: CHEMBL463853
ZINC: ZINC000017327965
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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