| PDB CCD ID: | R95 |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C22 H20 Cl N5 O3 S |
| InChI: | InChI=1S/C22H20ClN5O3S/c1-27(9-8-24)32(30,31)28-13-16-6-7-17(23)10-19(16)20(14-28)22(29)26-21-12-25-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,9,13-14H2,1H3,(H,26,29)/t20-/m1/s1 |
| InChIKey: | JGGCTEVCEKJRSX-HXUWFJFHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CN(CC#N)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl | | CACTVS 3.385 | CN(CC#N)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 | | OpenEye OEToolkits 2.0.7 | CN(CC#N)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl | | CACTVS 3.385 | CN(CC#N)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1 | | ACDLabs 12.01 | N#CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
|
| Name: | (4S)-6-chloro-2-[(cyanomethyl)(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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