| PDB CCD ID: | OWU |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C27 H33 N13 O9 S |
| InChI: | InChI=1S/C27H33N13O9S/c28-22-16-24(33-9-31-22)39(11-35-16)26-20(44)19(43)13(49-26)7-38-4-1-2-14-37-17-23(29)32-10-34-25(17)40(14)27-21(45)18(42)12(48-27)6-36-50(46,47)5-3-30-15(41)8-38/h9-13,18-21,26-27,36,42-45H,3-8H2,(H,30,41)(H2,28,31,33)(H2,29,32,34)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1 |
| InChIKey: | YJUQOPPJKJBQQN-GMIOVBLFSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 3.1.0.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7[C@@H]([C@@H]([C@H](O7)CNS(=O)(=O)CCNC(=O)C4)O)O)N)O)O)N | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CN[S](=O)(=O)CCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O | | CACTVS 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CN[S](=O)(=O)CCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 3.1.0.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc6n5C7C(C(C(O7)CNS(=O)(=O)CCNC(=O)C4)O)O)N)O)O)N |
|
| Name: | (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one |
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