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| Ligand ID | RQW |
| InChI | InChI=1S/C23H26N4O4S2/c1-31-14-16-12-26(13-17-5-2-3-10-24-17)23(28)21-7-4-6-20(16)27(21)33(29,30)18-8-9-19-22(11-18)32-15-25-19/h2-3,5,8-11,15-16,20-21H,4,6-7,12-14H2,1H3/t16-,20-,21+/m1/s1 |
| InChIKey | CVICEWHMKVUYQU-HBGVWJBISA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4 | | CACTVS 3.385 | COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4 | | OpenEye OEToolkits 2.0.7 | COCC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3ccc4c(c3)scn4)Cc5ccccn5 | | OpenEye OEToolkits 2.0.7 | COC[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3ccc4c(c3)scn4)Cc5ccccn5 |
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| Formula | C23 H26 N4 O4 S2 |
| Name | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one;
(1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7apq Chain A Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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