A1EXI
Summary
| Name: | 7-(dimethylamino)-3-[4-[[7-[[4-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethyl]phenyl]amino]-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]carbonyl-chromen-2-one |
| Formula: | C36 H40 N6 O11 S2 |
| Formal charge: | 0 |
| Formula weight: | 796.866 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-(dimethylamino)-3-[4-[[7-[[4-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethyl]phenyl]amino]-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]carbonyl-chromen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H40N6O11S2/c1-40(2)23-8-5-21-17-24(35(48)51-26(21)18-23)34(47)41-12-14-42(15-13-41)55(49,50)28-10-9-25(29-30(28)39-53-38-29)37-22-6-3-20(4-7-22)11-16-54-36-33(46)32(45)31(44)27(19-43)52-36/h3-10,17-18,27,31-33,36-37,43-46H,11-16,19H2,1-2H3/t27-,31+,32+,33-,36+/m1/s1 |
| InChIKey | InChI | 1.06 | YVTAWABQKDXYBT-YAYODCBVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(CCS[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)cc5)c7nonc47 |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(CCS[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)cc5)c7nonc47 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c5c4non5)Nc6ccc(cc6)CCS[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc2c(c1)OC(=O)C(=C2)C(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c5c4non5)Nc6ccc(cc6)CCSC7C(C(C(C(O7)CO)O)O)O |
