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BioLiP

PDB CCD ID: T6F
Number of entries in BioLiP: 7
Chemical formula: C18 H32 N4 O16 P3 S
InChI: InChI=1S/C18H31N4O16P3S/c1-9-13(3-4-36-41(34,35)38-40(31,32)33)42-17(22(9)6-11-5-20-10(2)21-16(11)19)18(27,8-23)15(26)14(25)12(24)7-37-39(28,29)30/h5,12,14-15,23-27H,3-4,6-8H2,1-2H3,(H6-,19,20,21,28,29,30,31,32,33,34,35)/p+1/t12-,14-,15+,18+/m1/s1
InChIKey: AJFWOWNNZFXSES-TXPWEPMLSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(C(COP(=O)(O)O)O)O)O)O)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1
CACTVS 3.341Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1
Name:2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol;
D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
ZINC: ZINC000058632330
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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