PRD_000335
DEHYDRO-ILE-ALA-ARG-SER
| Created: | 2012-02-01 |
| Last modified: | 2023-09-20 |
PRD_000335 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 1SQZ.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 83 |
| Chiral Atom Count | 5 |
| Bond Count | 83 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | DEHYDRO-ILE-ALA-ARG-SER |
| Systematic Name (OpenEye OEToolkits) | [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 |
| Formula | C26 H42 N7 O8 |
| Molecular Weight | 580.654 |
| Type | PEPTIDE-LIKE |
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 |
| 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 | 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 |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
