| PDB CCD ID: | A1AEE |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C30 H26 N5 O S |
| InChI: | InChI=1S/C30H25N5OS/c1-33-18-15-22(24-10-3-5-12-26(24)33)19-30-34(27-13-6-7-14-28(27)37-30)21-29(36)31-20-23-9-2-4-11-25(23)35-17-8-16-32-35/h2-19H,20-21H2,1H3/p+1 |
| InChIKey: | IPCKTFJCCLGQKH-UHFFFAOYSA-O |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2ccccc2n2cccn2)c2ccccc21 | | CACTVS 3.385 | CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16 | | OpenEye OEToolkits 2.0.7 | CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4n5cccn5)/c6c1cccc6 | | CACTVS 3.385 | CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16 | | OpenEye OEToolkits 2.0.7 | CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4n5cccn5)c6c1cccc6 |
|
| Name: | 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium;
365A-087 |
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