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233 : Summary
Code
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233
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One-letter code
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X
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Molecule name
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[5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER
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Systematic names
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Formula
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C14 H26 N2 O8
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Formal charge
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0
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Molecular weight
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350.365 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC1OC(C(O)C(O)C1O)CO)CCCCCNC(=O)OC |
SMILES
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CACTVS |
3.341 |
COC(=O)NCCCCCC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O |
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IUPAC InChI | InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1 |
IUPAC InChI key | YTYAKGJMNHDUDF-UUWLPUTASA-N |
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wwPDB Information |
Atom count
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50 (24 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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2002-08-13
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Last modified at
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2020-06-17
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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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