PRD_001171
Summary
| Name: | Serine protease inhibitor BEZ-NLE-LYS-ARG-M9P |
| Formula: | C32 H57 F3 N11 O5 |
| Fomular weight: | 732.861 |
| Component type: | peptide-like |
| Polymer sequences: | BEZ, NLE, LYS, ARG, M9P |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Compound Details: |
| Program | Version | Name |
| ACDLabs | 12.01 | N-benzoyl-L-norleucyl-6-ammonio-L-norleucyl-N~5~-[amino(iminio)methyl]-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1,1,1-trifluoro-2-hydroxyhexan-3-yl]-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-benzamidohexanoyl]amino]hexanoyl]amino]-5-[[azaniumylidene(azanyl)methyl]amino]pentanoyl]amino]-6,6,6-tris(fluoranyl)-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCNC(=[NH2+])\N)C(O)C(F)(F)F)CCCNC(=[NH2+])\N)CCCC[NH3+])CCCC)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C32H54F3N11O5/c1-2-3-13-22(44-26(48)20-11-5-4-6-12-20)28(50)45-23(14-7-8-17-36)29(51)46-24(16-10-19-42-31(39)40)27(49)43-21(25(47)32(33,34)35)15-9-18-41-30(37)38/h4-6,11-12,21-25,47H,2-3,7-10,13-19,36H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/p+3/t21-,22-,23-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | JPSGEMAGXBLHRA-KEOOTSPTSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)c1ccccc1)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(C(F)(F)F)O)NC(=O)c1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCC(C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(C(F)(F)F)O)NC(=O)c1ccccc1 |
