Structure of PDB 7gnh Chain A Binding Site BS01 |
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| Ligand ID | RYB |
| InChI | InChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/t30-/m1/s1 |
| InChIKey | FLBSSPVVUCLCOS-SSEXGKCCSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | | CACTVS 3.385 | CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(Cc5ccc(Cl)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1 | | OpenEye OEToolkits 2.0.7 | CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | | CACTVS 3.385 | CN(C)CCOc1ccc2cncc(N3CC[C]4(CN(Cc5ccc(Cl)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1 | | ACDLabs 12.01 | CN(C)CCOc1cc2c(cc1)cncc2N1CCC2(CN(Cc3ccc(Cl)cc32)S(=O)(=O)CC2(C#N)CC2)C1=O |
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| Formula | C30 H32 Cl N5 O4 S |
| Name | 1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile |
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| PDB chain | 7gnh Chain A Residue 406
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