PRD_000319
Summary
| Name: | methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate |
| Formula: | C36 H53 N5 O7 |
| Fomular weight: | 667.835 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, ALA, PJJ, VAL, VME |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000189 |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-{(2S,4S,5S)-5-[(L-alanyl-L-alanyl)amino]-2-benzyl-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate |
| OpenEye OEToolkits | 1.7.6 | methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc2ccccc2)C(C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C36H53N5O7/c1-21(2)30(35(46)41-31(22(3)4)36(47)48-7)40-34(45)27(18-25-14-10-8-11-15-25)20-29(42)28(19-26-16-12-9-13-17-26)39-33(44)24(6)38-32(43)23(5)37/h8-17,21-24,27-31,42H,18-20,37H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t23-,24-,27-,28+,29+,30+,31+/m1/s1 |
| InChIKey | InChI | 1.03 | IHMGBVMHXUDKSQ-FCSFUEGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)Cc2ccccc2)C(C)C)C(C)C |
| SMILES | CACTVS | 3.370 | COC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)N)Cc2ccccc2)C(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(C)N)O |
