I3U
4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid
Created: | 2022-01-10 |
Last modified: | 2022-07-06 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 33 |
Chiral Atom Count | 0 |
Bond Count | 32 |
Aromatic Bond Count | 0 |
Chemical Component Summary | |
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Name | 4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid |
Synonyms | N-(3-carboxypropanoyl)-N-hydroxycadaverine |
Systematic Name (OpenEye OEToolkits) | 4-[5-azanylpentyl(oxidanyl)amino]-4-oxidanylidene-butanoic acid |
Formula | C9 H18 N2 O4 |
Molecular Weight | 218.25 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | NCCCCCN(O)C(=O)CCC(=O)O |
SMILES | CACTVS | 3.385 | NCCCCCN(O)C(=O)CCC(O)=O |
SMILES | OpenEye OEToolkits | 2.0.7 | C(CCN)CCN(C(=O)CCC(=O)O)O |
Canonical SMILES | CACTVS | 3.385 | NCCCCCN(O)C(=O)CCC(O)=O |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C(CCN)CCN(C(=O)CCC(=O)O)O |
InChI | InChI | 1.03 | InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14) |
InChIKey | InChI | 1.03 | VUXMGAKZQBQIAH-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 10398471, 91820326 |
ChEMBL | CHEMBL141830 |
ChEBI | CHEBI:50443 |