PRD_000259
Summary
| Name: | N-acetyl-L-tryptophyl-L-alpha-glutamyl-N-[(1R)-2-carboxy-1-formylethyl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
| Formula: | C28 H36 N7 O9 |
| Fomular weight: | 614.627 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, TRP, GLU, HIS, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000132 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-tryptophyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-(1H-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2c1ccccc1nc2)CCC(=O)O)Cc3cnc[nH+]3)CO |
| InChI | InChI | 1.03 | InChI=1S/C28H35N7O9/c1-15(37)32-22(8-16-11-30-20-5-3-2-4-19(16)20)28(44)34-21(6-7-24(38)39)26(42)35-23(9-17-12-29-14-31-17)27(43)33-18(13-36)10-25(40)41/h2-5,11-12,14,18,21-23,30,36H,6-10,13H2,1H3,(H,29,31)(H,32,37)(H,33,43)(H,34,44)(H,35,42)(H,38,39)(H,40,41)/p+1 |
| InChIKey | InChI | 1.03 | MMWLSMCDYWODRU-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@H](CO)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc3c[nH]c[nH+]3)C(=O)N[CH](CO)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)N[C@@H](CC(=O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCC(=O)O)C(=O)NC(Cc3c[nH]c[nH+]3)C(=O)NC(CC(=O)O)CO |
