| PDB CCD ID: | 5RJ |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C23 H23 N3 O4 |
| InChI: | InChI=1S/C23H23N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,18,21,27H,5,8-9,12H2,1-2H3/t18-,21+/m0/s1 |
| InChIKey: | WGYHEGBXADFJIU-GHTZIAJQSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[CH]4[CH](O)CCCC4=O | | OpenEye OEToolkits 2.0.7 | Cc1ccccc1CN2C(=O)c3c(c(ccc3N=N2)C(=O)C4C(CCCC4=O)O)C | | OpenEye OEToolkits 2.0.7 | Cc1ccccc1CN2C(=O)c3c(c(ccc3N=N2)C(=O)[C@@H]4[C@H](CCCC4=O)O)C | | CACTVS 3.385 | Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[C@@H]4[C@@H](O)CCCC4=O |
|
| Name: | 5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one |
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