Structure of PDB 5knq Chain A Binding Site BS01 |
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| Ligand ID | 6W8 |
| InChI | InChI=1S/C10H15N6O5P/c11-10-14-8-7(9(17)15-10)13-3-16(8)5-1-12-2-6(5)21-4-22(18,19)20/h3,5-6,12H,1-2,4H2,(H2,18,19,20)(H3,11,14,15,17)/t5-,6+/m1/s1 |
| InChIKey | LMOOKHOOULQCAZ-RITPCOANSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3CNC[CH]3OC[P](O)(O)=O | | CACTVS 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CNC[C@@H]3OC[P](O)(O)=O | | OpenEye OEToolkits 2.0.5 | c1nc2c(n1[C@@H]3CNC[C@@H]3OCP(=O)(O)O)N=C(NC2=O)N | | OpenEye OEToolkits 2.0.5 | c1nc2c(n1C3CNCC3OCP(=O)(O)O)N=C(NC2=O)N |
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| Formula | C10 H15 N6 O5 P |
| Name | [(3~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid;
[3S,4R]-(4-(Guanin-9-yl)pyrrolidin-3-yl)oxymethanephosphonic acid |
| ChEMBL | CHEMBL4283940 |
| DrugBank | |
| ZINC |
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| PDB chain | 5knq Chain A Residue 301
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