| PDB CCD ID: | QYR |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C22 H20 Cl N3 O3 S |
| InChI: | InChI=1S/C22H20ClN3O3S/c23-16-6-5-15-12-26(30(28,29)17-7-8-17)13-20(19(15)9-16)22(27)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20H,7-8,12-13H2,(H,25,27)/t20-/m1/s1 |
| InChIKey: | ZZQVZHXOXZIEHC-HXUWFJFHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 | | CACTVS 3.385 | Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)C5CC5 | | ACDLabs 12.01 | O=S(=O)(C1CC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 | | CACTVS 3.385 | Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)C5CC5 |
|
| Name: | (4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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