L2W
~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
| Created: | 2019-07-17 |
| Last modified: | 2020-12-09 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 61 |
| Chiral Atom Count | 0 |
| Bond Count | 64 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
|---|---|
| Name | ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide |
| Formula | C23 H29 N3 O5 S |
| Molecular Weight | 459.558 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCCCC4)CCCCC2=O |
| Canonical SMILES | CACTVS | 3.385 | COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCC4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCCCC4)CCCCC2=O |
| InChI | InChI | 1.03 | InChI=1S/C23H29N3O5S/c1-15-21-17(8-4-5-9-19(21)27)22(24-15)23(28)25-18-14-16(10-11-20(18)31-2)32(29,30)26-12-6-3-7-13-26/h10-11,14,24H,3-9,12-13H2,1-2H3,(H,25,28) |
| InChIKey | InChI | 1.03 | GACUWBJOGWUMHF-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 153617032 |
