ONK/PRD_000902
N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPT-1-EN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE
| Created: | 2012-11-01 |
| Last modified: | 2024-09-27 |
ONK/PRD_000902 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4HNP.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 86 |
| Chiral Atom Count | 4 |
| Bond Count | 85 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | N-HEXANOYL-L-VALYL-N~1~-[(3S,4S)-3-HYDROXY-2,6-DIMETHYLHEPT-1-EN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE |
| Synonyms | vinylketone carmaphycin analogue VNK1, single bound form |
| Systematic Name (OpenEye OEToolkits) | (2S)-N-[(3S,4S)-2,6-dimethyl-3-oxidanyl-hept-1-en-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide |
| Formula | C27 H50 N4 O5 |
| Molecular Weight | 510.71 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(C)C)C(O)C(=C)\C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C |
| SMILES | CACTVS | 3.370 | CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)C(C)=C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(=C)C)O |
| Canonical SMILES | CACTVS | 3.370 | CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)=C |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H](C(=C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C27H50N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-18,20-21,24-25,34H,6,10-16H2,1-5,7-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | KBKIHHNRHOTMRE-NBMBROAQSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 117071818 |
