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E1O : Summary
Code
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E1O
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One-letter code
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X
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Molecule name
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(2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
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Systematic names
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Formula
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C11 H15 N2 O7 P S
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Formal charge
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0
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Molecular weight
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350.285 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CS)C(O)=O)c1O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CS)C(O)=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CS)C(=O)O)O |
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IUPAC InChI | InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2-3,9,14,22H,4-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-3+/t9-/m0/s1 |
IUPAC InChI key | NUTWYOJHALJXFM-BIMOUXMDSA-N |
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wwPDB Information |
Atom count
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37 (22 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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2019-10-02
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Last modified at
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2020-09-18
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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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