Structure of PDB 7gm5 Chain B Binding Site BS01 |
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| Ligand ID | RGX |
| InChI | InChI=1S/C22H21ClN4O3S/c23-16-6-5-15-12-27(31(29,30)26-17-7-8-17)13-20(19(15)9-16)22(28)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20,26H,7-8,12-13H2,(H,25,28)/t20-/m1/s1 |
| InChIKey | XGZIABVELMXRKW-HXUWFJFHSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Clc1ccc2CN(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)NC5CC5 | | ACDLabs 12.01 | O=S(=O)(NC1CC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)NC5CC5 | | CACTVS 3.385 | Clc1ccc2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S](=O)(=O)NC5CC5 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)NC5CC5 |
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| Formula | C22 H21 Cl N4 O3 S |
| Name | (4S)-6-chloro-2-(cyclopropylsulfamoyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| PDB chain | 7gm5 Chain B Residue 404
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