PRD_000293
Summary
| Name: | INHIBITOR AC-ESMD-CHO |
| Formula: | C19 H32 N4 O10 S |
| Fomular weight: | 508.543 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, GLU, SER, MET, ASJ |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000132 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-glutamyl-L-seryl-N-[(2R)-1-carboxy-3-hydroxypropan-2-yl]-L-methioninamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1,4-bis(oxidanyl)-4-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-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(CC(=O)O)CO)CCSC)C(NC(=O)C(NC(=O)C)CCC(=O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C19H32N4O10S/c1-10(26)20-12(3-4-15(27)28)18(32)23-14(9-25)19(33)22-13(5-6-34-2)17(31)21-11(8-24)7-16(29)30/h11-14,24-25H,3-9H2,1-2H3,(H,20,26)(H,21,31)(H,22,33)(H,23,32)(H,27,28)(H,29,30) |
| InChIKey | InChI | 1.03 | OEYXBNAGDWPJAX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@H](CO)CC(O)=O |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(C)=O)C(=O)N[CH](CO)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)CO |
