VCV
N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide
| Created: | 2020-07-30 |
| Last modified: | 2021-08-25 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 75 |
| Chiral Atom Count | 1 |
| Bond Count | 80 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[6-[5-(azetidin-3-ylamino)-1-methyl-6-oxidanylidene-pyridin-3-yl]-1-(1,1-dipyridin-2-ylethyl)indol-4-yl]ethanesulfonamide |
| Formula | C31 H33 N7 O3 S |
| Molecular Weight | 583.704 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(NS(CC)(=O)=O)cc(cc2c1ccn2C(c3ncccc3)(c4ccccn4)C)C5=CN(C(C(=C5)NC6CNC6)=O)C |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C](C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CNC6)C |
| Canonical SMILES | CACTVS | 3.385 | CC[S](=O)(=O)Nc1cc(cc2n(ccc12)[C@](C)(c3ccccn3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CNC6 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CNC6)C |
| InChI | InChI | 1.03 | InChI=1S/C31H33N7O3S/c1-4-42(40,41)36-25-15-21(22-16-26(30(39)37(3)20-22)35-23-18-32-19-23)17-27-24(25)11-14-38(27)31(2,28-9-5-7-12-33-28)29-10-6-8-13-34-29/h5-17,20,23,32,35-36H,4,18-19H2,1-3H3 |
| InChIKey | InChI | 1.03 | LCXGTBTWPLARED-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 156583301 |
