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BioLiP

PDB CCD ID: FTP
Number of entries in BioLiP: 2
Chemical formula: C12 H13 F3 N4 O4 P S
InChI: InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1
InChIKey: ZIBIECXVPMYJCV-UHFFFAOYSA-M
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1c(CCO[P]([O-])([O-])=O)sc[n+]1Cc2cnc(nc2N)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1nc(c(cn1)C[n+]2c(c(sc2)CCOP([O-])([O-])=O)C)N
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C(F)(F)F)CCOP(=O)([O-])[O-]
Name:3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM;
TRIFLUORO-THIAMIN PHOSPHATE
DrugBank: DB02254
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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