| PDB CCD ID: | PB9 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C28 H33 N7 O4 S |
| InChI: | InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3/t24-/m0/s1 |
| InChIKey: | BRIVIXLMMUIBJY-DEOSSOPVSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.341 | COC(=O)N1CCC(CC1)CN([C@@H]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5 | | ACDLabs 10.04 | O=C(OC)N1CCC(CC1)CN(C3Cc2c(ccc(C#N)c2)N(C3)Cc4cncn4C)S(=O)(=O)c5ncccc5 | | CACTVS 3.341 | COC(=O)N1CCC(CC1)CN([CH]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5 | | OpenEye OEToolkits 1.5.0 | Cn1cncc1CN2CC(Cc3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5ccccn5 | | OpenEye OEToolkits 1.5.0 | Cn1cncc1CN2C[C@H](Cc3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5ccccn5 |
|
| Name: | methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate |
| ZINC: | ZINC000016052492 |
