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SAM : Summary
Code
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SAM
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One-letter code
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X
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Molecule name
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S-ADENOSYLMETHIONINE
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Systematic names
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Formula
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C15 H22 N6 O5 S
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Formal charge
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0
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Molecular weight
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398.437 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
SMILES
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CACTVS |
3.341 |
C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
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IUPAC InChI | InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1 |
IUPAC InChI key | MEFKEPWMEQBLKI-FCKMPRQPSA-N |
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wwPDB Information |
Atom count
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49 (27 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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HETAC
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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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1999-07-08
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Last modified at
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2011-06-04
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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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