PRD_000771
Summary
| Name: | Peptide aldehyde inhibitor Ac-NSTSQ-H |
| Formula: | C21 H37 N7 O11 |
| Fomular weight: | 563.559 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASN, SER, THR, SER, ECC |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000348 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-acetyl-L-asparaginyl-L-seryl-L-threonyl-N-[(2R)-5-amino-1-hydroxy-5-oxopentan-2-yl]-L-serinamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-oxidanyl-5-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(CCC(=O)N)CO)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)N)CO)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H37N7O11/c1-9(32)17(21(39)27-13(7-30)19(37)25-11(6-29)3-4-15(22)34)28-20(38)14(8-31)26-18(36)12(5-16(23)35)24-10(2)33/h9,11-14,17,29-32H,3-8H2,1-2H3,(H2,22,34)(H2,23,35)(H,24,33)(H,25,37)(H,26,36)(H,27,39)(H,28,38)/t9?,11-,12?,13-,14?,17?/m0/s1 |
| InChIKey | InChI | 1.03 | KCJGBQVFNXUOCD-MIZWBZGMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)CCC(N)=O |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(C)=O)C(=O)N[CH](CO)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](CO)C(=O)N[C@@H](CCC(=O)N)CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NC(CO)C(=O)NC(CCC(=O)N)CO)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C)O |
