| PDB CCD ID: | RRD |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C24 H21 Cl N4 O4 |
| InChI: | InChI=1S/C24H21ClN4O4/c25-15-5-6-18-19(7-15)20(10-29(24(18)32)11-22(30)27-16-12-33-13-16)23(31)28-21-9-26-8-14-3-1-2-4-17(14)21/h1-9,16,20H,10-13H2,(H,27,30)(H,28,31)/t20-/m1/s1 |
| InChIKey: | BLCZQPHMPCEAIL-HXUWFJFHSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(CN1CC(C(=O)Nc2cncc3ccccc32)c2cc(Cl)ccc2C1=O)NC1COC1 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5 | | CACTVS 3.385 | Clc1ccc2C(=O)N(C[CH](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5 | | CACTVS 3.385 | Clc1ccc2C(=O)N(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)CC(=O)NC5COC5 | | OpenEye OEToolkits 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5 |
|
| Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[(oxetan-3-yl)amino]-2-oxoethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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