PRD_000956
Summary
| 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 |
| Formula: | C25 H49 N3 O6 S |
| Formal charge: | 0 |
| Fomular weight: | 519.738 |
| Component type: | peptide-like |
| Polymer sequences: | 6NA, VAL, SME, 04D |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Description: | Carmaphycin A, bound form |
| Program | Version | Name |
| ACDLabs | 12.01 | 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 |
| OpenEye OEToolkits | 1.7.6 | 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 |
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 |
| 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 |
| SMILES_CANONICAL | 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 |
| 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_CANONICAL | 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 |
| 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 |
