Structure of PDB 8qgv Chain BBB Binding Site BS02 |
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| Ligand ID | V2I |
| InChI | InChI=1S/C14H17N3O5S/c1-3-22-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(7-5-9)23(15,20)21/h4-7,12H,3H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1 |
| InChIKey | SRHRLXJWAANTMZ-LBPRGKRZSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CCOC(=O)C1=C(NC(=O)NC1c2ccc(cc2)S(=O)(=O)N)C | | OpenEye OEToolkits 2.0.7 | CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)S(=O)(=O)N)C | | CACTVS 3.385 | CCOC(=O)C1=C(C)NC(=O)N[CH]1c2ccc(cc2)[S](N)(=O)=O | | CACTVS 3.385 | CCOC(=O)C1=C(C)NC(=O)N[C@H]1c2ccc(cc2)[S](N)(=O)=O |
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| Formula | C14 H17 N3 O5 S |
| Name | ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate |
| ChEMBL | |
| DrugBank | |
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| PDB chain | 8qgv Chain BBB Residue 302
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