VBN
Summary
| Name: | (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-met hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| Synonyms: | vibriobactin |
| Formula: | C35 H39 N5 O11 |
| Formal charge: | 0 |
| Formula weight: | 705.711 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (4S,5R)-2-(2,3-dihydroxyphenyl)-N-[3-[(2,3-dihydroxyphenyl)carbonylamino]propyl]-N-[3-[[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]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)C2N=C(OC2C)c3cccc(O)c3O)C4N=C(OC4C)c5cccc(O)c5O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H]1OC(=N[C@@H]1C(=O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@H]3N=C(O[C@@H]3C)c4cccc(O)c4O)c5cccc(O)c5O |
| SMILES | CACTVS | 3.370 | C[CH]1OC(=N[CH]1C(=O)NCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[CH]3N=C(O[CH]3C)c4cccc(O)c4O)c5cccc(O)c5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)NCCCN(CCCNC(=O)c3cccc(c3O)O)C(=O)[C@@H]4[C@H](OC(=N4)c5cccc(c5O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1C(N=C(O1)c2cccc(c2O)O)C(=O)NCCCN(CCCNC(=O)c3cccc(c3O)O)C(=O)C4C(OC(=N4)c5cccc(c5O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | LLMKLMMXMOTPRU-QCOILQKOSA-N |
