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A5S : Summary
Code
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A5S
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One-letter code
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X
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Molecule name
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~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
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Systematic names
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Formula
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C15 H27 N2 O9 P S
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Formal charge
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0
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Molecular weight
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442.422 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O |
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IUPAC InChI | InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1 |
IUPAC InChI key | YNABGOTVLHSZGL-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count
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55 (28 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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2023-07-17
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Last modified at
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2023-11-17
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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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