PRD_000241
Summary
| Name: | N-acetyl-L-leucyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-aspartic aldehyde |
| Formula: | C24 H39 N5 O13 |
| Fomular weight: | 605.592 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, ASP, GLU, SER, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000132 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-leucyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-serinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(=O)O)CO)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(=O)O)CCC(=O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C24H39N5O13/c1-11(2)6-15(25-12(3)32)22(40)28-16(8-20(37)38)23(41)27-14(4-5-18(33)34)21(39)29-17(10-31)24(42)26-13(9-30)7-19(35)36/h11,13-17,30-31H,4-10H2,1-3H3,(H,25,32)(H,26,42)(H,27,41)(H,28,40)(H,29,39)(H,33,34)(H,35,36)(H,37,38) |
| InChIKey | InChI | 1.03 | KYQNCUWUPIOFBZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)CC(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CO)C(=O)N[CH](CO)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)CO)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)CO)NC(=O)C |
