SE8
Summary
| Name: | 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid |
| Synonyms: | Staphyloferrin B |
| Formula: | C16 H24 N4 O11 |
| Formal charge: | 0 |
| Formula weight: | 448.382 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[2-[[(2S)-2-azanyl-3-hydroxy-3-oxo-propyl]amino]-2-oxo-ethyl]-2-hydroxy-4-[2-[(5-hydroxy-4,5-dioxo-pentanoyl)amino]ethylamino]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C(=O)O)N)CC(O)(C(=O)O)CC(=O)NCCNC(=O)CCC(=O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CNC(=O)C[C](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C(CC(=O)NCCNC(=O)CC(CC(=O)NCC(C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | SIAZVTIHOHTZDD-PWJLMRLQSA-N |
