Structure of PDB 4zh8 Chain A Binding Site BS02 |
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| Ligand ID | 4O4 |
| InChI | InChI=1S/C25H28ClN3O6S/c1-3-21(30)16-29(36(33,34)22-7-5-18-14-20(26)6-4-19(18)15-22)23-8-9-28(25(23)32)17(2)24(31)27-10-12-35-13-11-27/h4-9,14-15,17,23H,3,10-13,16H2,1-2H3/t17-,23-/m0/s1 |
| InChIKey | MPHFQCQENHLINH-SBUREZEXSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | CCC(=O)CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)S(=O)(=O)c3ccc4cc(ccc4c3)Cl | | CACTVS 3.385 | CCC(=O)CN([C@H]1C=CN([C@@H](C)C(=O)N2CCOCC2)C1=O)[S](=O)(=O)c3ccc4cc(Cl)ccc4c3 | | CACTVS 3.385 | CCC(=O)CN([CH]1C=CN([CH](C)C(=O)N2CCOCC2)C1=O)[S](=O)(=O)c3ccc4cc(Cl)ccc4c3 | | OpenEye OEToolkits 1.9.2 | CCC(=O)CN([C@H]1C=CN(C1=O)[C@@H](C)C(=O)N2CCOCC2)S(=O)(=O)c3ccc4cc(ccc4c3)Cl | | ACDLabs 12.01 | CCC(CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)S(c3cc4c(cc3)cc(Cl)cc4)(=O)=O)=O |
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| Formula | C25 H28 Cl N3 O6 S |
| Name | 6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263620758
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| PDB chain | 4zh8 Chain A Residue 302
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