Structure of PDB 5p99 Chain A Binding Site BS02 |
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Ligand ID | 77M |
InChI | InChI=1S/C23H20FNO6S/c24-16-4-1-13(2-5-16)15-9-17(22(30)20(28)11-15)23(31)25-7-8-32-12-21(29)14-3-6-18(26)19(27)10-14/h1-6,9-11,26-28,30H,7-8,12H2,(H,25,31) |
InChIKey | HAURVZGCSFOKBL-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3 | ACDLabs 12.01 | c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCSCC(c3cc(c(cc3)O)O)=O)O)O | OpenEye OEToolkits 1.7.6 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(c3)O)O)F |
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Formula | C23 H20 F N O6 S |
Name | N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 5p99 Chain A Residue 303
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