OV2/PRD_000930
N-HEXANOYL-L-VALYL-N~1~-[(2R,3S,4S)-1,3-DIHYDROXY-2,6-DIMETHYLHEPTAN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE
| Created: | 2012-12-10 |
| Last modified: | 2024-09-27 |
OV2/PRD_000930 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4HRC.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 89 |
| Chiral Atom Count | 5 |
| Bond Count | 88 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | N-HEXANOYL-L-VALYL-N~1~-[(2R,3S,4S)-1,3-DIHYDROXY-2,6-DIMETHYLHEPTAN-4-YL]-N~5~,N~5~-DIMETHYL-L-GLUTAMAMIDE |
| Synonyms | Carmaphycin A analogue, bound from |
| Systematic Name (OpenEye OEToolkits) | (2S)-N-[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide |
| Formula | C27 H52 N4 O6 |
| Molecular Weight | 528.725 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(O)C(CO)C)CC(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)[CH](C)CO |
| 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)CO)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@H](C)CO |
| 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@H](C)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C27H52N4O6/c1-9-10-11-12-22(33)30-24(18(4)5)27(37)28-20(13-14-23(34)31(7)8)26(36)29-21(15-17(2)3)25(35)19(6)16-32/h17-21,24-25,32,35H,9-16H2,1-8H3,(H,28,37)(H,29,36)(H,30,33)/t19-,20+,21+,24+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | GCNGDQPTMQHXBF-SHYPXNFWSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137349862 |
