EDE
Summary
| Name: | EDEINE B |
| Formula: | C34 H59 N11 O10 |
| Formal charge: | 0 |
| Formula weight: | 781.9 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,6S,7R)-6-amino-2-({3-amino-N-[(2S)-3-{[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino}-2-hydroxypropanoyl]-L-alanyl}amino)-9-({2-[(3-{[(5E)-5-amino-5-iminopentyl]amino}propyl)amino]-2-oxoethyl}amino)-7-hydroxy-9-oxononanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(2S)-3-[[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-propanoyl]amino]propanoyl]amino]-9-[[2-[3-[(5-amino-5-imino-pentyl)amino]propylamino]-2-oxo-ethyl]amino]-7-hydroxy-9-oxo-nonanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCNCCCCC(=[N@H])N)CNC(=O)CC(O)C(N)CCCC(C(=O)O)NC(=O)C(NC(=O)C(O)CNC(=O)CC(N)c1ccc(O)cc1)CN |
| SMILES_CANONICAL | CACTVS | 3.341 | NC[C@H](NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)cc1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(O)=O |
| SMILES | CACTVS | 3.341 | NC[CH](NC(=O)[CH](O)CNC(=O)C[CH](N)c1ccc(O)cc1)C(=O)N[CH](CCC[CH](N)[CH](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\CCCCNCCCNC(=O)CNC(=O)C[C@H]([C@H](CCC[C@H](C(=O)O)NC(=O)[C@H](CN)NC(=O)[C@H](CNC(=O)C[C@@H](c1ccc(cc1)O)N)O)N)O)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(CCCCNCCCNC(=O)CNC(=O)CC(C(CCCC(C(=O)O)NC(=O)C(CN)NC(=O)C(CNC(=O)CC(c1ccc(cc1)O)N)O)N)O)N |
| InChI | InChI | 1.03 | InChI=1S/C34H59N11O10/c35-17-25(45-33(53)27(48)18-42-29(49)15-23(37)20-8-10-21(46)11-9-20)32(52)44-24(34(54)55)6-3-5-22(36)26(47)16-30(50)43-19-31(51)41-14-4-13-40-12-2-1-7-28(38)39/h8-11,22-27,40,46-48H,1-7,12-19,35-37H2,(H3,38,39)(H,41,51)(H,42,49)(H,43,50)(H,44,52)(H,45,53)(H,54,55)/t22-,23-,24+,25-,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | WEPSNLBXXUYQJF-LQXCWRENSA-N |
