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TD5 : Summary
Code
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TD5
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One-letter code
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X
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Molecule name
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(4~{R})-4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid
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Systematic names
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Formula
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C16 H25 N4 O10 P2 S
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Formal charge
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1
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Molecular weight
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527.403 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CCC(O)=O)c(N)n1 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CCC(O)=O)c(N)n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O |
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IUPAC InChI | InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1/t12-/m1/s1 |
IUPAC InChI key | ZWUKRGPVMMTMAF-GFCCVEGCSA-O |
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wwPDB Information |
Atom count
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58 (33 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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2015-11-20
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Last modified at
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2016-10-28
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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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