PRD_000380
Summary
| Name: | N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan |
| Formula: | C27 H33 N3 O5 |
| Formal charge: | 0 |
| Fomular weight: | 479.568 |
| Component type: | peptide-like |
| Polymer sequences: | CLT, LEU, TRP |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000110 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)CCc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)NC(CCc3ccccc3)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H33N3O5/c1-17(2)14-23(29-22(26(32)33)13-12-18-8-4-3-5-9-18)25(31)30-24(27(34)35)15-19-16-28-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,28-29H,12-15H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)/t22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | PAPCSVADGJFRFM-HJOGWXRNSA-N |
