ZYO
(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione
Created: | 2010-10-04 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 60 |
Chiral Atom Count | 1 |
Bond Count | 64 |
Aromatic Bond Count | 11 |
Chemical Component Summary | |
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Name | (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione |
Systematic Name (OpenEye OEToolkits) | n/a |
Formula | C22 H24 Cl F N6 O5 S |
Molecular Weight | 538.98 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S5(=O)N(C1=NN(C(=O)c3c1n2c(C(=O)N(CC)CC2C)c3O)Cc4ccc(F)c(Cl)c4)CCN5C |
SMILES | CACTVS | 3.370 | CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O |
SMILES | OpenEye OEToolkits | 1.7.0 | CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CCN(S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C |
Canonical SMILES | CACTVS | 3.370 | CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O |
Canonical SMILES | OpenEye OEToolkits | 1.7.0 | CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CC[N@](S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C |
InChI | InChI | 1.03 | InChI=1S/C22H24ClFN6O5S/c1-4-27-10-12(2)30-17-16(19(31)18(30)22(27)33)21(32)28(11-13-5-6-15(24)14(23)9-13)25-20(17)29-8-7-26(3)36(29,34)35/h5-6,9,12,31H,4,7-8,10-11H2,1-3H3/t12-/m0/s1 |
InChIKey | InChI | 1.03 | DXTGTNDZQFNYNI-LBPRGKRZSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 54731643 |