| PDB CCD ID: | 1G3 |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C12 H20 N2 O2 S |
| InChI: | InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1 |
| InChIKey: | NGUYQCSWTZIAFK-GFCCVEGCSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.370 | C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1 | | ACDLabs 12.01 | O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN | | OpenEye OEToolkits 1.7.6 | CS(=O)(=O)CCC(Cc1ccc(cc1)CN)N | | OpenEye OEToolkits 1.7.6 | CS(=O)(=O)CC[C@H](Cc1ccc(cc1)CN)N | | CACTVS 3.370 | C[S](=O)(=O)CC[CH](N)Cc1ccc(CN)cc1 |
|
| Name: | (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine |
| ZINC: | ZINC000098207968 |
umich.edu