| PDB CCD ID: | R4X |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C22 H21 Cl N4 O3 S |
| InChI: | InChI=1S/C22H21ClN4O3S/c23-17-7-6-16-13-27(31(29,30)26-8-3-9-26)14-20(19(16)10-17)22(28)25-21-12-24-11-15-4-1-2-5-18(15)21/h1-2,4-7,10-12,20H,3,8-9,13-14H2,(H,25,28)/t20-/m1/s1 |
| InChIKey: | DAHOAXWCUDTPIS-HXUWFJFHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5 | | CACTVS 3.385 | Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CCC5 | | CACTVS 3.385 | Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)N5CCC5 | | ACDLabs 12.01 | O=S(=O)(N1CCC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
|
| Name: | (4S)-2-(azetidine-1-sulfonyl)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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