QOB
Summary
| Name: | ~{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]-5-phenyl-pentanamide |
| Synonyms: | Syrbactin inhibitor HB334 |
| Formula: | C26 H40 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 504.619 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{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]-5-phenyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H40N4O6/c1-17-12-13-22(33)27-15-14-20(32)16-21(25(35)28-17)29-26(36)24(18(2)31)30-23(34)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21,24,31-32H,6-7,10-16H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t17-,18+,20-,21-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | WMBRGTCTXHPVLU-KGLBSCIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](NC(=O)CCCCc1ccccc1)C(=O)N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](NC(=O)CCCCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=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)CCCCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)NC(=O)CCCCc2ccccc2)O |
