PRD_001161
Summary
| Name: | N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
| Synonyms: | Double bound form of enone carmaphycin analogue 6 (S)-N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hexanamido-3-methylbutanamido)-N5,N5-dimethylpentanediamide |
| Formula: | C28 H54 N4 O5 |
| Formal charge: | 0 |
| Fomular weight: | 526.752 |
| Component type: | peptide-like |
| Polymer sequences: | 6NA, VAL, QMM, 27W |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Description: | Originated from (S)-N1-((S,Z)-2,6-dimethyl-5-oxooct-6-en-4-yl)-2-((S)-2-hexanamido-3-methylbutanamido)-N5,N5-dimethylpentanediamide that reacts with N-terminal Thr of the protein, opening double bonds of the original compound and making two covalent linkages with the amino group and side chain hydroxyl of the Thr. The PRD represents the bound form. |
| Program | Version | Name |
| ACDLabs | 12.01 | N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(4S,5S,6R)-2,6-dimethyl-5-oxidanyl-octan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methyl-butanoyl]amino]-N',N'-dimethyl-pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(O)C(CC)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H54N4O5/c1-10-12-13-14-23(33)31-25(19(5)6)28(37)29-21(15-16-24(34)32(8)9)27(36)30-22(17-18(3)4)26(35)20(7)11-2/h18-22,25-26,35H,10-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,33)/t20-,21+,22+,25+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | BFKSFYOCNVYLSG-DGTHGUPJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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)CC |
| SMILES | CACTVS | 3.385 | 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)CC |
| SMILES_CANONICAL | 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)CC)O |
| 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)CC)O |
