| PDB CCD ID: | A1AED |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C27 H24 N3 O S |
| InChI: | InChI=1S/C27H23N3OS/c1-29-16-15-21(22-11-5-6-12-23(22)29)17-27-30(24-13-7-8-14-25(24)32-27)19-26(31)28-18-20-9-3-2-4-10-20/h2-17H,18-19H2,1H3/p+1 |
| InChIKey: | ODRPVHJDFXJROA-UHFFFAOYSA-O |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4)c5c1cccc5 | | OpenEye OEToolkits 2.0.7 | CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5 | | CACTVS 3.385 | CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15 | | ACDLabs 12.01 | CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2ccccc2)c2ccccc21 | | CACTVS 3.385 | CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15 |
|
| Name: | 3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
365A-084 |
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