1OD
Summary
| Name: | (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| Synonyms: | fluvibactin |
| Formula: | C31 H34 N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 622.622 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (4S,5R)-2-[2,3-bis(oxidanyl)phenyl]-N,N-bis[3-[[2,3-bis(oxidanyl)phenyl]carbonylamino]propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c2cccc(O)c2O)C3N=C(OC3C)c4cccc(O)c4O |
| InChI | InChI | 1.03 | InChI=1S/C31H34N4O10/c1-17-24(34-30(45-17)20-9-4-12-23(38)27(20)41)31(44)35(15-5-13-32-28(42)18-7-2-10-21(36)25(18)39)16-6-14-33-29(43)19-8-3-11-22(37)26(19)40/h2-4,7-12,17,24,36-41H,5-6,13-16H2,1H3,(H,32,42)(H,33,43)/t17-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | LHJFXHHBUCCXIF-OSPHWJPCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H]1OC(=N[C@@H]1C(=O)N(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c3cccc(O)c3O)c4cccc(O)c4O |
| SMILES | CACTVS | 3.370 | C[CH]1OC(=N[CH]1C(=O)N(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c3cccc(O)c3O)c4cccc(O)c4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)N(CCCNC(=O)c3cccc(c3O)O)CCCNC(=O)c4cccc(c4O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(N=C(O1)c2cccc(c2O)O)C(=O)N(CCCNC(=O)c3cccc(c3O)O)CCCNC(=O)c4cccc(c4O)O |
