QOH
Summary
| Name: | 11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide |
| Synonyms: | Syrbactin inhibitor HB333 |
| Formula: | C28 H52 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 540.736 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H52N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h19-23,26,33-34H,5-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t20-,21+,22-,23-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | UIOLVRCVADVWOP-CTVYPFPQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCCCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@@H](O)CCNC(=O)CC[C@H](C)NC1=O |
| SMILES | CACTVS | 3.385 | CC(C)CCCCCCCCCC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)CC[CH](C)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CCC(=O)NCC[C@@H](C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCCCCCCCCC(C)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)NC(=O)CCCCCCCCCC(C)C)O |
