PRD_002156
Summary
| Name: | N-acetyl-L-valyl-L-leucyl-N-[(3R)-7-amino-2-oxoheptan-3-yl]-L-threoninamide |
| Formula: | C24 H45 N5 O6 |
| Fomular weight: | 499.644 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, VAL, LEU, THR, CKC |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-valyl-L-leucyl-N-[(3R)-7-amino-2-oxoheptan-3-yl]-L-threoninamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-azanyl-2-oxidanylidene-heptan-3-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(C)=O)CCCCN)C(O)C)CC(C)C)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C24H45N5O6/c1-13(2)12-19(28-23(34)20(14(3)4)26-17(7)32)22(33)29-21(16(6)31)24(35)27-18(15(5)30)10-8-9-11-25/h13-14,16,18-21,31H,8-12,25H2,1-7H3,(H,26,32)(H,27,35)(H,28,34)(H,29,33)/t16-,18+,19+,20+,21+/m1/s1 |
| InChIKey | InChI | 1.06 | XJLSQBLEMDDFCF-GVVDHYSOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(C)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](NC(C)=O)C(C)C)C(=O)N[CH]([CH](C)O)C(=O)N[CH](CCCCN)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)C)NC(=O)C(C(C)C)NC(=O)C |
