PRD_001076
Summary
| Name: | "N-[(benzyloxy)carbonyl]-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(3R)-6-{[amino(iminio)methyl]amino}-1-fluoro-2-oxohexan-3-yl]-L-prolinamide |
| Formula: | C31 H51 F N10 O6 |
| Fomular weight: | 678.798 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, VAL, ARG, PRO, ARG, CF0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000331 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(3R)-6-{[amino(iminio)methyl]amino}-1-fluoro-2-oxohexan-3-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-5-[(2S)-2-[[(3S)-6-[[azaniumylidene(azanyl)methyl]amino]-1-fluoranyl-2-oxidanylidene-hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)CF)CCCNC(=[NH2+])/N)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)CCCNC(=[NH2+])\N)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C31H49FN10O6/c1-19(2)25(41-31(47)48-18-20-9-4-3-5-10-20)27(45)40-22(12-7-15-38-30(35)36)28(46)42-16-8-13-23(42)26(44)39-21(24(43)17-32)11-6-14-37-29(33)34/h3-5,9-10,19,21-23,25H,6-8,11-18H2,1-2H3,(H,39,44)(H,40,45)(H,41,47)(H4,33,34,37)(H4,35,36,38)/p+2 |
| InChIKey | InChI | 1.03 | DYQKGOBRZWMAHV-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)CF |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)CF |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)CF)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NC(CCCNC(=[NH2+])N)C(=O)CF)NC(=O)OCc2ccccc2 |
