| PDB CCD ID: | A1JG3 |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C28 H32 F N3 O8 |
| InChI: | InChI=1S/C28H32FN3O8/c1-5-14(2)24-28(38)39-16(4)21(32-25(35)18-9-6-10-19(29)23(18)34)26(36)31-20(12-17-8-7-11-30-13-17)22(33)15(3)27(37)40-24/h6-11,13,15-16,20-22,33-34H,5,12H2,1-4H3,(H,31,36)(H,32,35)/b24-14- |
| InChIKey: | SFZXQGFRHSUSNF-OYKKKHCWSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCC(=C1C(=O)OC(C(C(=O)NC(C(C(C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3cccc(c3O)F)C)C | | OpenEye OEToolkits 2.0.7 | CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3cccc(c3O)F)C)/C | | CACTVS 3.385 | CCC(C)=C1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3cccc(F)c3O)[CH](C)OC1=O | | CACTVS 3.385 | CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3cccc(F)c3O)[C@@H](C)OC1=O |
|
| Name: | ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-fluoranyl-2-oxidanyl-benzamide |
