| PDB CCD ID: | R9R |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C24 H24 Cl N3 O5 S2 |
| InChI: | InChI=1S/C24H24ClN3O5S2/c1-24(13-34(30,31)14-24)15-35(32,33)28-11-17-6-7-18(25)8-20(17)21(12-28)23(29)27-22-10-26-9-16-4-2-3-5-19(16)22/h2-10,21H,11-15H2,1H3,(H,27,29)/t21-/m1/s1 |
| InChIKey: | NHHHIEXFSUFQCS-OAQYLSRUSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl | | OpenEye OEToolkits 2.0.7 | CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl | | CACTVS 3.385 | CC1(C[S](=O)(=O)C1)C[S](=O)(=O)N2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2 | | ACDLabs 12.01 | O=S(=O)(CC1(C)CS(=O)(=O)C1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 | | CACTVS 3.385 | CC1(C[S](=O)(=O)C1)C[S](=O)(=O)N2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2 |
|
| Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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