0GJ/PRD_000288
GLU-GLY-ARG-CHLOROMETHYL KETONE
| Created: | 2008-10-08 |
| Last modified: | 2024-09-27 |
0GJ/PRD_000288 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 1A5I.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 1 |
| Atom Count | 54 |
| Chiral Atom Count | 3 |
| Bond Count | 53 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | GLU-GLY-ARG-CHLOROMETHYL KETONE |
| Systematic Name (OpenEye OEToolkits) | [azanyl-[[(4S,5S)-4-[2-[[(2S)-2-azanyl-5-hydroxy-5-oxo-pentanoyl]amino]ethanoylamino]-6-chloro-5-hydroxy-hexyl]amino]methylidene]azanium |
| Formula | C14 H28 Cl N6 O5 |
| Molecular Weight | 395.862 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)CNC(=O)C(N)CCC(=O)O |
| SMILES | CACTVS | 3.370 | N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl |
| SMILES | OpenEye OEToolkits | 1.7.0 | C(CC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)N)CNC(=[NH2+])N |
| Canonical SMILES | CACTVS | 3.370 | N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | C(C[C@@H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CNC(=[NH2+])N |
| InChI | InChI | 1.03 | InChI=1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | XELWNHKFCNMWQO-LPEHRKFASA-O |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137347860 |
