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| Ligand ID | EYT |
| InChI | InChI=1S/C24H26BBrN8O10PS/c26-11-1-2-12(39-5-3-15(35)33-24-29-4-6-46-24)17-16(11)13(7-27)42-25(17)43-19-14(8-40-45(36,37)38)41-23(20(19)44-25)34-10-32-18-21(28)30-9-31-22(18)34/h1-2,4,6,9-10,13-14,19-20,23H,3,5,7-8,27H2,(H2,28,30,31)(H,29,33,35)(H2,36,37,38)/q-1/t13-,14-,19-,20-,23-,25+/m1/s1 |
| InChIKey | WVJYJHILOSTTGL-NCOZZQORSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCC(=O)Nc7sccn7)ccc(Br)c16 | | OpenEye OEToolkits 2.0.6 | [B-]12(c3c(ccc(c3C(O1)CN)Br)OCCC(=O)Nc4nccs4)OC5C(OC(C5O2)n6cnc7c6ncnc7N)COP(=O)(O)O | | OpenEye OEToolkits 2.0.6 | [B-]12(c3c(ccc(c3[C@H](O1)CN)Br)OCCC(=O)Nc4nccs4)O[C@@H]5[C@H](O[C@H]([C@@H]5O2)n6cnc7c6ncnc7N)COP(=O)(O)O | | CACTVS 3.385 | NC[C@H]1O[B-]2(O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45)c6c(OCCC(=O)Nc7sccn7)ccc(Br)c16 |
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| Formula | C24 H26 B Br N8 O10 P S |
| Name | [(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-bromanyl-5'-[3-oxidanylidene-3-(1,3-thiazol-2-ylamino)propoxy]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methyl dihydrogen phosphate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8por Chain A Residue 402
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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