| PDB CCD ID: | RGW |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C30 H36 Cl N5 O S |
| InChI: | InChI=1S/C30H36ClN5OS/c1-16-17(2)38-29-26(16)27(22-4-6-23(31)7-5-22)33-24(28-35-34-18(3)36(28)29)11-25(37)32-15-30-12-19-8-20(13-30)10-21(9-19)14-30/h4-7,19-21,24,27,33H,8-15H2,1-3H3,(H,32,37)/t19-,20+,21-,24-,27+,30-/m0/s1 |
| InChIKey: | BCOLLUBWOHQGAB-OGTRMZBGSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | Cc1c(sc-2c1[C@H](N[C@H](c3n2c(nn3)C)CC(=O)NCC45CC6CC(C4)CC(C6)C5)c7ccc(cc7)Cl)C | | OpenEye OEToolkits 2.0.7 | Cc1c(sc-2c1C(NC(c3n2c(nn3)C)CC(=O)NCC45CC6CC(C4)CC(C6)C5)c7ccc(cc7)Cl)C | | CACTVS 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)NCC45CC6CC(CC(C6)C4)C5)N[CH](c7ccc(Cl)cc7)c2c1C | | CACTVS 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCC45CC6CC(CC(C6)C4)C5)N[C@H](c7ccc(Cl)cc7)c2c1C |
|
| Name: | ~{N}-(1-adamantylmethyl)-2-[(7~{R},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide |
