Structure of PDB 1eko Chain A Binding Site BS02 |
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| Ligand ID | I84 |
| InChI | InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24) |
| InChIKey | CJKKMQCZOLCXAM-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(Nc1cc(c(c(c1)C)S(=O)(=O)NCC(=O)O)C)Cc2ccccc2C | | OpenEye OEToolkits 1.5.0 | Cc1ccccc1CC(=O)Nc2cc(c(c(c2)C)S(=O)(=O)NCC(=O)O)C | | CACTVS 3.341 | Cc1ccccc1CC(=O)Nc2cc(C)c(c(C)c2)[S](=O)(=O)NCC(O)=O |
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| Formula | C19 H22 N2 O5 S |
| Name | [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE;
INHIBITOR IDD 384 |
| ChEMBL | CHEMBL240719 |
| DrugBank | DB01689 |
| ZINC | ZINC000002046816
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| PDB chain | 1eko Chain A Residue 320
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