| PDB CCD ID: | RFR |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C23 H24 Cl N5 O4 S |
| InChI: | InChI=1S/C23H24ClN5O4S/c1-25-22(30)13-29-11-15-3-5-16(24)7-18(15)20(12-29)23(31)27-21-10-26-9-14-4-6-17(8-19(14)21)28-34(2,32)33/h3-10,20,28H,11-13H2,1-2H3,(H,25,30)(H,27,31)/t20-/m1/s1 |
| InChIKey: | BDCZHNBCXCBWRA-HXUWFJFHSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC | | OpenEye OEToolkits 2.0.7 | CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C)Cl | | CACTVS 3.385 | CNC(=O)CN1C[CH](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1 | | OpenEye OEToolkits 2.0.7 | CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C)Cl | | CACTVS 3.385 | CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(N[S](C)(=O)=O)cc23)c4cc(Cl)ccc4C1 |
|
| Name: | (4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
