| PDB CCD ID: | WOW |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C20 H22 Cl N3 O2 S |
| InChI: | InChI=1S/C20H22ClN3O2S/c1-15-5-3-4-6-17(15)13-24(18-8-7-16(12-22)20(21)11-18)19-9-10-23(14-19)27(2,25)26/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1 |
| InChIKey: | OTRAFCFYTZJLKH-IBGZPJMESA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.352 | Cc1ccccc1CN([CH]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3 | | OpenEye OEToolkits 1.7.0 | Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)[C@H]3CC[N@@](C3)S(=O)(=O)C | | CACTVS 3.352 | Cc1ccccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3 | | OpenEye OEToolkits 1.7.0 | Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)C3CCN(C3)S(=O)(=O)C | | ACDLabs 11.02 | O=S(=O)(N3CCC(N(c1ccc(C#N)c(Cl)c1)Cc2ccccc2C)C3)C |
|
| Name: | 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile |
| ChEMBL: | CHEMBL601500 |
| ZINC: | ZINC000044460291 |
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