| PDB CCD ID: | A1AEF |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C27 H23 F N3 O S |
| InChI: | InChI=1S/C27H22FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-16H,17-18H2,1H3/p+1 |
| InChIKey: | OXVKKJDNZJSEON-UHFFFAOYSA-O |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15 | | OpenEye OEToolkits 2.0.7 | CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)c5c1cccc5 | | CACTVS 3.385 | CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15 | | ACDLabs 12.01 | Fc1ccccc1CNC(=O)C[n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21 | | OpenEye OEToolkits 2.0.7 | CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1cccc5 |
|
| Name: | 3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
365A-088 |
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