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BioLiP

PDB CCD ID: TSP
Number of entries in BioLiP: 2
Chemical formula: C10 H15 N2 O7 P S
InChI: InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1
InChIKey: BORVFKJZAOEGOO-GJMOJQLCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01P(=O)(O)(O)OCC1OC(CC1S)N2C(=O)NC(=O)C(C)=C2
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)S
OpenEye OEToolkits 1.7.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)S
CACTVS 3.385CC1=CN([CH]2C[CH](S)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.385CC1=CN([C@H]2C[C@H](S)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
Name:3'-THIO-THYMIDINE-5'-PHOSPHATE
DrugBank: DB08651
ZINC: ZINC000033516765
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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