WGR
Summary
| Name: | dideoxymycobactin-838 |
| Synonyms: | (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate |
| Formula: | C47 H75 N5 O8 |
| Formal charge: | 0 |
| Formula weight: | 838.127 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-4-oxo-4-{[(3S)-2-oxoazepan-3-yl]amino}butan-2-yl N~2~-[(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]-N~6~-[(2Z)-icos-2-enoyl]-L-lysinate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-4-oxidanylidene-4-[[(3~{S})-2-oxidanylideneazepan-3-yl]amino]butan-2-yl] (2~{S})-2-[[(4~{S})-2-(2-hydroxyphenyl)-4-methyl-5~{H}-1,3-oxazol-4-yl]carbonylamino]-6-[[(~{Z})-icos-2-enoyl]amino]hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CCCCNC(=O)/C=C\CCCCCCCCCCCCCCCCC)C(=O)OC(C)CC(=O)NC1CCCCNC1=O)C1(C)N=C(OC1)c1ccccc1O |
| InChI | InChI | 1.03 | InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-/t36-,38+,39+,47+/m1/s1 |
| InChIKey | InChI | 1.03 | JLBSVDZUWJLOCF-ZLKQSCCRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCC\C=C/C(=O)NCCCC[C@H](NC(=O)[C@]1(C)COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCNC3=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCC=CC(=O)NCCCC[CH](NC(=O)[C]1(C)COC(=N1)c2ccccc2O)C(=O)O[CH](C)CC(=O)N[CH]3CCCCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCC/C=C\C(=O)NCCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@]2(COC(=N2)c3ccccc3O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCC=CC(=O)NCCCCC(C(=O)OC(C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)c3ccccc3O)C |
