PRD_000339
Summary
| Name: | CARBOBENZOXY-DEHYDRO-VAL-ALA-ARG-SER |
| Formula: | C25 H40 N7 O8 |
| Fomular weight: | 566.627 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, VAL, ALA, ARG, SER |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000211 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-serine |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4S)-5-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C)CCCNC(=[NH2+])/N)CO |
| InChI | InChI | 1.03 | InChI=1S/C25H39N7O8/c1-14(2)19(32-25(39)40-13-16-8-5-4-6-9-16)22(36)29-15(3)20(34)30-17(10-7-11-28-24(26)27)21(35)31-18(12-33)23(37)38/h4-6,8-9,14-15,17-19,33H,7,10-13H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H,32,39)(H,37,38)(H4,26,27,28)/p+1/t15-,17+,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | MYNPKTBCMZNQHW-NQYYFHDYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CO)C(=O)O)NC(=O)OCc1ccccc1 |
