T1H
2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide
| Created: | 2020-12-10 |
| Last modified: | 2021-10-20 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 62 |
| Chiral Atom Count | 0 |
| Bond Count | 65 |
| Aromatic Bond Count | 15 |
Chemical Component Summary | |
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| Name | 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide |
| Systematic Name (OpenEye OEToolkits) | 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide |
| Formula | C21 H30 N10 O |
| Molecular Weight | 438.529 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=NC)NC1CCN(CC1)CC(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C |
| Canonical SMILES | CACTVS | 3.385 | CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN/C(=N\C)/NC1CCN(CC1)CC(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C |
| InChI | InChI | 1.03 | InChI=1S/C21H30N10O/c1-22-21(23-2)26-15-6-8-31(9-7-15)13-19(32)24-11-14-4-5-16-17(10-14)28-20(27-16)18-12-25-29-30(18)3/h4-5,10,12,15H,6-9,11,13H2,1-3H3,(H,24,32)(H,27,28)(H2,22,23,26) |
| InChIKey | InChI | 1.03 | XYBFHCJJYZWQNI-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 156619921 |
