PRD_000335
Summary
| Name: | DEHYDRO-ILE-ALA-ARG-SER |
| Formula: | C26 H42 N7 O8 |
| Fomular weight: | 580.654 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ILE, ALA, ARG, SER |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000204 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-isoleucyl-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-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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)CC)C)CCCNC(=[NH2+])/N)CO |
| InChI | InChI | 1.03 | InChI=1S/C26H41N7O8/c1-4-15(2)20(33-26(40)41-14-17-9-6-5-7-10-17)23(37)30-16(3)21(35)31-18(11-8-12-29-25(27)28)22(36)32-19(13-34)24(38)39/h5-7,9-10,15-16,18-20,34H,4,8,11-14H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,33,40)(H,38,39)(H4,27,28,29)/p+1/t15-,16-,18+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | KHJHPEZJCSTGGS-AFKBCAQJSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](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[CH](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 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CO)C(=O)O)NC(=O)OCc1ccccc1 |
