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| Ligand ID | 7RZ |
| InChI | InChI=1S/C29H35BBrN7O9P/c1-37(13-17-6-3-2-4-7-17)10-5-11-42-19-9-8-18(31)22-20(12-32)45-30(23(19)22)46-25-21(14-43-48(39,40)41)44-29(26(25)47-30)38-16-36-24-27(33)34-15-35-28(24)38/h2-4,6-9,15-16,20-21,25-26,29H,5,10-14,32H2,1H3,(H2,33,34,35)(H2,39,40,41)/t20-,21-,25-,26-,29-/m1/s1 |
| InChIKey | OOVYGSSPEYCEFD-LIBJEQSZSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CN(CCCOc1ccc(Br)c2[CH](CN)O[B]3(O[CH]4[CH](CO[P](O)(O)=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12)Cc7ccccc7 | | OpenEye OEToolkits 2.0.7 | B12(c3c(ccc(c3[C@H](O1)CN)Br)OCCCN(C)Cc4ccccc4)O[C@@H]5[C@H](O[C@H]([C@@H]5O2)n6cnc7c6ncnc7N)COP(=O)(O)O | | OpenEye OEToolkits 2.0.7 | B12(c3c(ccc(c3C(O1)CN)Br)OCCCN(C)Cc4ccccc4)OC5C(OC(C5O2)n6cnc7c6ncnc7N)COP(=O)(O)O | | CACTVS 3.385 | CN(CCCOc1ccc(Br)c2[C@@H](CN)O[B]3(O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12)Cc7ccccc7 |
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| Formula | C29 H35 B Br N7 O9 P |
| Name | [(1R,3'S,5S,6R,8R)-3'-(aminomethyl)-8-(6-aminopurin-9-yl)-4'-bromanyl-7'-[3-[methyl-(phenylmethyl)amino]propoxy]spiro[2,4,7-trioxa-3$l^{4}-borabicyclo[3.3.0]octane-3,1'-3H-2,1$l^{4}-benzoxaborole]-6-yl]methyl dihydrogen phosphate;
AMP adduct with 3-[[(3S)-3-(aminomethyl)-4-bromanyl-1,3-dihydro-2,1-benzoxaborol-7-yl]oxy]-N-methyl-N-(phenylmethyl)propan-1-amine |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8pos Chain B Residue 501
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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