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BioLiP

PDB CCD ID: M6T
Number of entries in BioLiP: 4
Chemical formula: C13 H20 N4 O7 P2 S
InChI: InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)
InChIKey: XTYXJYCWAJSHCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@](=O)(O)[O-]
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]
CACTVS 3.341Cc1nc(C)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
CACTVS 3.341Cc1nc(C)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
Name:6'-METHYL-THIAMIN DIPHOSPHATE
DrugBank: DB01682
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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