PRD_000291
Summary
| Name: | BETA-SECRETASE INHIBITOR NVP-AUR200 |
| Formula: | C34 H61 N5 O7 S |
| Fomular weight: | 683.942 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, MET, 24O, VAL, LYT |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000162 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-leucyl-N-{(1R,2S)-1-[(1R,2S)-2-{[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl}-4-oxocyclopentyl]-1-hydroxy-4-methylpentan-2-yl}-L-methioninamide |
| OpenEye OEToolkits | 1.7.6 | (1R,2R)-2-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-1-oxidanyl-pentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxidanylidene-butan-2-yl]-4-oxidanylidene-cyclopentane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NCCCC)C(C)C)C1CC(=O)CC1C(O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CCSC)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H61N5O7S/c1-10-11-13-35-34(46)29(21(6)7)39-31(43)25-18-23(41)17-24(25)30(42)27(15-19(2)3)38-32(44)26(12-14-47-9)37-33(45)28(16-20(4)5)36-22(8)40/h19-21,24-30,42H,10-18H2,1-9H3,(H,35,46)(H,36,40)(H,37,45)(H,38,44)(H,39,43)/t24-,25+,26+,27+,28+,29+,30-/m1/s1 |
| InChIKey | InChI | 1.03 | YFDLSIPCLMLOKZ-UDHROHSDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C |
| SMILES | CACTVS | 3.370 | CCCCNC(=O)[CH](NC(=O)[CH]1CC(=O)C[CH]1[CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)[CH](CC(C)C)NC(C)=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CC(=O)C[C@H]1[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCNC(=O)C(C(C)C)NC(=O)C1CC(=O)CC1C(C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C)O |
