9XM
Summary
| Name: | [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate |
| Formula: | C36 H38 Br Cl N10 O8 S |
| Formal charge: | 0 |
| Formula weight: | 886.171 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H38BrClN10O8S/c37-26-18-28-25(17-27(26)38)34(51)47(20-42-28)19-24(49)16-29-30(6-3-7-39-29)56-36(53)45-57(54,55)48-12-10-46(11-13-48)35(52)44-32-31(40-8-9-41-32)33(50)43-23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,8-9,17-18,20,23,29-30,39H,3,6-7,10-16,19H2,(H,43,50)(H,45,53)(H,41,44,52)/t29-,30+/m1/s1 |
| InChIKey | InChI | 1.06 | LACGGYFSTYXEOM-IHLOFXLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc2C(=O)N(CC(=O)C[C@H]3NCCC[C@@H]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br |
| SMILES | CACTVS | 3.385 | Clc1cc2C(=O)N(CC(=O)C[CH]3NCCC[CH]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN(CC4)S(=O)(=O)NC(=O)O[C@H]5CCCN[C@@H]5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN(CC4)S(=O)(=O)NC(=O)OC5CCCNC5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br |
