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T6F : Summary
Code
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T6F
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One-letter code
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X
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Molecule name
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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
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Systematic names
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Formula
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C18 H32 N4 O16 P3 S
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Formal charge
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1
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Molecular weight
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685.45 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=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 |
SMILES
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CACTVS |
3.341 |
Cc1ncc(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 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(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 |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ncc(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 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(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 |
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IUPAC 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 |
IUPAC InChI key | AJFWOWNNZFXSES-TXPWEPMLSA-O |
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wwPDB Information |
Atom count
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74 (42 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-10-26
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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