PRD_000339
CARBOBENZOXY-DEHYDRO-VAL-ALA-ARG-SER
| Created: | 2012-02-01 |
| Last modified: | 2023-09-20 |
PRD_000339 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3G8F.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 80 |
| Chiral Atom Count | 4 |
| Bond Count | 80 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | CARBOBENZOXY-DEHYDRO-VAL-ALA-ARG-SER |
| Systematic Name (OpenEye OEToolkits) | [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 |
| Formula | C25 H40 N7 O8 |
| Molecular Weight | 566.627 |
| 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)C)C)CCCNC(=[NH2+])/N)CO |
| 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 | 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 |
| Canonical SMILES | 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 |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 49866389 |
