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BioLiP

PDB CCD ID: TMV
Number of entries in BioLiP: 2
Chemical formula: C12 H21 N4 O8 P S V
InChI: InChI=1S/C12H17N4O4PS.4H2O.V/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);4*1H2;/q;;;;;+5/p-4
InChIKey: FXAJDHPXAUOYGO-UHFFFAOYSA-J
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O[V](O)(O)(O)O
CACTVS 3.385Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[V](O)(O)(O)O)c2C)c(N)n1
ACDLabs 12.01O=P(O[V](O)(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
Name:THIAMINE-PHOSPHOVANADATE
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)(download the PDF file).
  • 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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