A1EX0
Summary
| Name: | 7-(dimethylamino)-3-[4-[[7-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]amino]-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]carbonyl-chromen-2-one |
| Formula: | C34 H36 N6 O11 S2 |
| Formal charge: | 0 |
| Formula weight: | 768.813 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-(dimethylamino)-3-[4-[[7-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]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/C34H36N6O11S2/c1-38(2)20-6-3-18-15-22(33(46)49-24(18)16-20)32(45)39-11-13-40(14-12-39)53(47,48)26-10-9-23(27-28(26)37-51-36-27)35-19-4-7-21(8-5-19)52-34-31(44)30(43)29(42)25(17-41)50-34/h3-10,15-16,25,29-31,34-35,41-44H,11-14,17H2,1-2H3/t25-,29+,30+,31-,34+/m1/s1 |
| InChIKey | InChI | 1.06 | OJUOUQHBRHKSHK-VDMUGMGRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc2C=C(C(=O)Oc2c1)C(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(Nc5ccc(S[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(S[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)S[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)SC7C(C(C(C(O7)CO)O)O)O |
