PRD_001118
Summary
| Name: | Peptide aldehyde inhibitor Ac-DSFDQ-H |
| Formula: | C27 H38 N6 O12 |
| Fomular weight: | 638.624 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, SER, PHE, ASP, ECC |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000348 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-seryl-L-phenylalanyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-alpha-asparagine |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CO)Cc1ccccc1)CC(=O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C27H38N6O12/c1-14(36)29-18(10-22(38)39)26(44)33-20(13-35)27(45)31-17(9-15-5-3-2-4-6-15)25(43)32-19(11-23(40)41)24(42)30-16(12-34)7-8-21(28)37/h2-6,16-20,34-35H,7-13H2,1H3,(H2,28,37)(H,29,36)(H,30,42)(H,31,45)(H,32,43)(H,33,44)(H,38,39)(H,40,41)/t16-,17-,18+,19+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | HYACKLDVAOZFRF-SLHNCBLASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CO)CCC(N)=O |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](CC(O)=O)C(=O)N[CH](CO)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CO)CCC(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)CO |
