| PDB CCD ID: | 7K7 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C15 H20 N3 O2 S |
| InChI: | InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1 |
| InChIKey: | DSOQHHGSXZTTAQ-GFCCVEGCSA-O |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CC1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3 | | OpenEye OEToolkits 2.0.6 | C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3 | | CACTVS 3.385 | C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23 | | CACTVS 3.385 | C[C@@H]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23 |
|
| Name: | 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline |
zhanggroup.org