PRD_000424
Summary
| Name: | ACE-ALA-ALA-PRO-ALA-7-AMINO-4-METHYLCOUMARINN |
| Formula: | C25 H31 N5 O7 |
| Fomular weight: | 513.543 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ALA, ALA, PRO, ALA, MCM |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-formyl-L-alanyl-L-alanyl-L-prolyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2S)-2-[[(2S)-2-formamidopropanoyl]amino]propanoyl]-N-[(2S)-1-[(4-methyl-2-oxidanylidene-chromen-7-yl)amino]-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CNC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)Nc3ccc2c(OC(=O)C=C2C)c3)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H31N5O7/c1-13-10-21(32)37-20-11-17(7-8-18(13)20)29-23(34)15(3)27-24(35)19-6-5-9-30(19)25(36)16(4)28-22(33)14(2)26-12-31/h7-8,10-12,14-16,19H,5-6,9H2,1-4H3,(H,26,31)(H,27,35)(H,28,33)(H,29,34)/t14?,15-,16?,19+/m1/s1 |
| InChIKey | InChI | 1.03 | YBGYCPBVMBYCPY-DXCLHELWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)Nc2ccc3C(=CC(=O)Oc3c2)C |
| SMILES | CACTVS | 3.370 | C[CH](NC=O)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](C)C(=O)Nc2ccc3C(=CC(=O)Oc3c2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CC(=O)Oc2c1ccc(c2)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C)NC=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CC(=O)Oc2c1ccc(c2)NC(=O)C(C)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C(C)NC=O |
