6KQ
Summary
| Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate |
| Formula: | C35 H46 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 654.813 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate |
| OpenEye OEToolkits | 2.0.4 | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(1-adamantyl)-4-[(4-methoxyphenyl)sulfonyl-(phenylmethyl)amino]-3-oxidanyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1)S(=O)(N(Cc2ccccc2)CC(O)C(CC53CC4CC(C3)CC(C4)C5)NC(OC7C6CCOC6OC7)=O)=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C35H46N2O8S/c1-42-27-7-9-28(10-8-27)46(40,41)37(20-23-5-3-2-4-6-23)21-31(38)30(19-35-16-24-13-25(17-35)15-26(14-24)18-35)36-34(39)45-32-22-44-33-29(32)11-12-43-33/h2-10,24-26,29-33,38H,11-22H2,1H3,(H,36,39)/t24-,25+,26-,29-,30-,31+,32-,33+,35-/m0/s1 |
| InChIKey | InChI | 1.03 | VFCWWTCOEZADQB-VTBYYCNJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56)Cc7ccccc7 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCC[CH]56)Cc7ccccc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)C[C@H]([C@H](CC34CC5CC(C3)CC(C5)C4)NC(=O)O[C@H]6CO[C@@H]7[C@H]6CCO7)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)CC(C(CC34CC5CC(C3)CC(C5)C4)NC(=O)OC6COC7C6CCO7)O |
