OV1/PRD_000956
N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-DIHYDROXY-2,6-DIMETHYLHEPTAN-4-YL]AMINO}-4-[(R)-METHYLSULFINYL]-1-OXOBUTAN-2-YL}AMINO)-3-METHYL-1-OXOBUTAN-2-YL]HEXANAMIDE
| Created: | 2012-12-10 |
| Last modified: | 2024-09-27 |
OV1/PRD_000956 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4HRD.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 84 |
| Chiral Atom Count | 6 |
| Bond Count | 83 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-DIHYDROXY-2,6-DIMETHYLHEPTAN-4-YL]AMINO}-4-[(R)-METHYLSULFINYL]-1-OXOBUTAN-2-YL}AMINO)-3-METHYL-1-OXOBUTAN-2-YL]HEXANAMIDE |
| Synonyms | Carmaphycin A, bound form |
| Systematic Name (OpenEye OEToolkits) | N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-4-[(R)-methylsulfinyl]-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide |
| Formula | C25 H49 N3 O6 S |
| Molecular Weight | 519.738 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(CC(C)C)C(O)C(C)CO)CCS(=O)C)C(NC(=O)CCCCC)C(C)C |
| SMILES | CACTVS | 3.370 | CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CC[S](C)=O)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(CCS(=O)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](CC[S@@](C)=O)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](CC[S@](=O)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C25H49N3O6S/c1-8-9-10-11-21(30)28-22(17(4)5)25(33)26-19(12-13-35(7)34)24(32)27-20(14-16(2)3)23(31)18(6)15-29/h16-20,22-23,29,31H,8-15H2,1-7H3,(H,26,33)(H,27,32)(H,28,30)/t18-,19+,20+,22+,23+,35-/m1/s1 |
| InChIKey | InChI | 1.03 | LBVOFIKOXKWSTC-WFKZTUFRSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137349861 |
