DKH
Summary
| Name: | 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide |
| Formula: | C76 H105 N18 O27 S2 |
| Formal charge: | 0 |
| Formula weight: | 1766.881 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[3-(methylsulfonyl-$l^{2}-azanyl)-4-propan-2-yl-cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C78H124N18O27S2/c1-56(2)62-11-10-61(49-66(62)94-125(7,105)106)65-51-68(76-90-88-59(5)96(76)92-65)84-73(99)54-82-78(102)70(53-80)86-74(100)55-123-47-46-122-45-44-121-43-42-120-41-40-119-39-38-118-37-36-117-35-34-116-33-32-115-31-30-114-29-28-113-27-26-112-25-24-111-23-22-110-21-20-109-19-18-108-17-16-107-15-13-72(98)85-69(52-79)77(101)81-14-12-71(97)83-67-50-64(91-95-58(4)87-89-75(67)95)60-9-8-57(3)63(48-60)93-124(6,103)104/h8-11,48-51,56,69-70,93-94H,12-47,52-55,79-80H2,1-7H3,(H,81,101)(H,82,102)(H,83,97)(H,84,99)(H,85,98)(H,86,100) |
| InChIKey | InChI | 1.03 | PSQFSMQXCFCIIU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [C][C]([C])c1ccc(cc1[N][S]([C])(=O)=O)c2cc([N]C(=O)CNC(=O)C(CN)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CN)C(=O)NCCC(=O)Nc3cc(nn4c(C)nnc34)c5ccc(C)c(N[S](C)(=O)=O)c5)c6nnc([C])n6n2 |
| SMILES | CACTVS | 3.385 | [C][C]([C])c1ccc(cc1[N][S]([C])(=O)=O)c2cc([N]C(=O)CNC(=O)C(CN)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CN)C(=O)NCCC(=O)Nc3cc(nn4c(C)nnc34)c5ccc(C)c(N[S](C)(=O)=O)c5)c6nnc([C])n6n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1NS(=O)(=O)C)c2cc(c3nnc(n3n2)C)NC(=O)CCNC(=O)C(CN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NC(CN)C(=O)NCC(=O)[N]c4[c]c(nn5c4nnc5[C])c6[c][c]c(c([c]6)[N]S(=O)(=O)[C])[C]([C])[C] |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1NS(=O)(=O)C)c2cc(c3nnc(n3n2)C)NC(=O)CCNC(=O)C(CN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NC(CN)C(=O)NCC(=O)[N]c4[c]c(nn5c4nnc5[C])c6[c][c]c(c([c]6)[N]S(=O)(=O)[C])[C]([C])[C] |
