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BioLiP

PDB CCD ID: N1T
Number of entries in BioLiP: 4
Chemical formula: C13 H19 N3 O7 P2 S
InChI: InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
InChIKey: JHNXLHRDUXBCJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-]
OpenEye OEToolkits 1.5.0Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]
CACTVS 3.341Cc1ccc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
CACTVS 3.341Cc1ccc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
Name:1'-DEAZO-THIAMIN DIPHOSPHATE
DrugBank: DB01658
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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