Structure of PDB 6fe1 Chain A Binding Site BS02 |
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Ligand ID | V14 |
InChI | InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26) |
InChIKey | HFJJAVOBUVMVFQ-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | C1CCCC(CCC1)Nc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)N)F | CACTVS 3.385 | N[S](=O)(=O)c1c(F)c(F)c(c(NC2CCCCCCC2)c1F)[S](=O)(=O)CCO | ACDLabs 12.01 | O=S(=O)(N)c2c(F)c(NC1CCCCCCC1)c(c(F)c2F)S(=O)(=O)CCO |
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Formula | C16 H23 F3 N2 O5 S2 |
Name | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide |
ChEMBL | CHEMBL3359181 |
DrugBank | |
ZINC | ZINC000208946432
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PDB chain | 6fe1 Chain A Residue 302
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