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| Ligand ID | A1H78 |
| InChI | InChI=1S/C20H23Cl2N3O4S/c1-2-14-15-6-7-17(19(23)26)24(15)20(27)18-5-3-4-16(14)25(18)30(28,29)13-9-11(21)8-12(22)10-13/h2,8-10,14-18H,1,3-7H2,(H2,23,26)/t14-,15-,16+,17-,18-/m0/s1 |
| InChIKey | ZGEJIUXZFUWPAM-JCECYMMASA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(=O)N4C1CCC4C(=O)N | | CACTVS 3.385 | NC(=O)[CH]1CC[CH]2[CH](C=C)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12 | | CACTVS 3.385 | NC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12 | | OpenEye OEToolkits 2.0.7 | C=C[C@@H]1[C@H]2CCC[C@H](N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(=O)N4[C@H]1CC[C@H]4C(=O)N |
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| Formula | C20 H23 Cl2 N3 O4 S |
| Name | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9ey4 Chain A Residue 201
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