| PDB CCD ID: | KIT |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C28 H33 N13 O8 |
| InChI: | InChI=1S/C28H33N13O8/c29-23-17-25(35-9-33-23)40(11-37-17)27-21(46)20(45)13(49-27)7-39-5-1-2-14-38-18-24(30)34-10-36-26(18)41(14)28-22(47)19(44)12(48-28)6-32-15(42)3-4-31-16(43)8-39/h9-13,19-22,27-28,44-47H,3-8H2,(H,31,43)(H,32,42)(H2,29,33,35)(H2,30,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1 |
| InChIKey: | VNLJLUGLNRIXOB-QJYUSYPVSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=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](CNC(=O)CCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc6n5C7C(C(C(O7)CNC(=O)CCNC(=O)C4)O)O)N)O)O)N | | OpenEye OEToolkits 2.0.7 | 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)CNC(=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)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione |
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