2M3
2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine
Created: | 2009-03-27 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 48 |
Chiral Atom Count | 1 |
Bond Count | 52 |
Aromatic Bond Count | 16 |
Chemical Component Summary | |
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Name | 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine |
Systematic Name (OpenEye OEToolkits) | [(3S)-3-(2-methyl-1H-pyrrolo[5,4-b]pyridin-3-yl)pyrrolidin-1-yl]-(1-pyridin-2-ylcyclopropyl)methanone |
Formula | C21 H22 N4 O |
Molecular Weight | 346.426 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(N3CC(c2c1cccnc1nc2C)CC3)C5(c4ncccc4)CC5 |
SMILES | CACTVS | 3.341 | Cc1[nH]c2ncccc2c1[CH]3CCN(C3)C(=O)C4(CC4)c5ccccn5 |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c2cccnc2[nH]1)C3CCN(C3)C(=O)C4(CC4)c5ccccn5 |
Canonical SMILES | CACTVS | 3.341 | Cc1[nH]c2ncccc2c1[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5 |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c2cccnc2[nH]1)[C@@H]3CCN(C3)C(=O)C4(CC4)c5ccccn5 |
InChI | InChI | 1.03 | InChI=1S/C21H22N4O/c1-14-18(16-5-4-11-23-19(16)24-14)15-7-12-25(13-15)20(26)21(8-9-21)17-6-2-3-10-22-17/h2-6,10-11,15H,7-9,12-13H2,1H3,(H,23,24)/t15-/m1/s1 |
InChIKey | InChI | 1.03 | HUWRMRPEILCPLL-OAHLLOKOSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 46943411 |