OWV
(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one
| Created: | 2019-07-12 |
| Last modified: | 2020-06-17 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 74 |
| Chiral Atom Count | 1 |
| Bond Count | 77 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one |
| Systematic Name (OpenEye OEToolkits) | (~{E})-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-1-pentan-3-yl-3,4-dihydro-1~{H}-phthalazin-2-yl]prop-2-en-1-one |
| Formula | C29 H36 N6 O3 |
| Molecular Weight | 516.635 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(\C=C\C(N2C(c1ccccc1CN2)C(CC)CC)=O)cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N |
| SMILES | CACTVS | 3.385 | CCC(CC)[CH]1N(NCc2ccccc12)C(=O)C=Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)C1c2ccccc2CNN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N |
| Canonical SMILES | CACTVS | 3.385 | CCC(CC)[C@@H]1N(NCc2ccccc12)C(=O)/C=C/c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)[C@H]1c2ccccc2CNN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N |
| InChI | InChI | 1.03 | InChI=1S/C29H36N6O3/c1-5-19(6-2)26-23-10-8-7-9-21(23)17-33-35(26)25(36)12-11-20-13-18(15-24(37-3)27(20)38-4)14-22-16-32-29(31)34-28(22)30/h7-13,15-16,19,26,33H,5-6,14,17H2,1-4H3,(H4,30,31,32,34)/b12-11+/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | NVYBVAIPWQNGSG-GIPLCNRYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 146672961 |
