PRD_000772
Summary
| Name: | Peptide aldehyde inhibitor Ac-ESTLQ-H |
| Formula: | C25 H44 N6 O11 |
| Fomular weight: | 604.65 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, GLU, SER, THR, LEU, ECC |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000348 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-glutamyl-L-seryl-L-threonyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-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(C(=O)NC(CCC(=O)N)CO)CC(C)C)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)O)CO)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C25H44N6O11/c1-12(2)9-17(23(40)28-15(10-32)5-7-19(26)36)29-25(42)21(13(3)34)31-24(41)18(11-33)30-22(39)16(27-14(4)35)6-8-20(37)38/h12-13,15-18,21,32-34H,5-11H2,1-4H3,(H2,26,36)(H,27,35)(H,28,40)(H,29,42)(H,30,39)(H,31,41)(H,37,38)/t13?,15-,16?,17-,18?,21?/m0/s1 |
| InChIKey | InChI | 1.03 | KGSGTZBJGXHZGC-DATWVSGPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](CO)CCC(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(C)=O)[CH](C)O)C(=O)N[CH](CO)CCC(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CCC(=O)N)CO)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C |
