PRD_000781
Summary
| Name: | Thr-Asp-F-amidine |
| Formula: | C17 H29 F N6 O7 |
| Fomular weight: | 448.447 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, THR, ASP, FIO, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetylthreonyl-L-alpha-aspartyl-N~5~-[(1Z)-2-fluoroethanimidoyl]-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-3-[[(2S,3R)-2-acetamido-3-oxidanyl-butanoyl]amino]-4-[[1-azanyl-5-(2-fluoranylethanimidoylamino)-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)N)CCCNC(=[N@H])CF)CC(=O)O)C(NC(=O)C)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C17H29FN6O7/c1-8(25)14(22-9(2)26)17(31)24-11(6-13(27)28)16(30)23-10(15(20)29)4-3-5-21-12(19)7-18/h8,10-11,14,25H,3-7H2,1-2H3,(H2,19,21)(H2,20,29)(H,22,26)(H,23,30)(H,24,31)(H,27,28)/t8?,10-,11-,14?/m0/s1 |
| InChIKey | InChI | 1.03 | SOZMHIJABUOUSN-RULDPNHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(O)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(=N)CF)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(O)C(NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CCCNC(=N)CF)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/CF)\NCCCC(C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)CF)C(=O)N)NC(=O)C)O |
