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Ligand Download |
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| Ligand Name: methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate | ||
| HET ID: EB6 | PubChem: 145915876 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: COC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OC(=O)C#Cc1ccc(cc1O)OC | ||
| Standard InChI: InChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1 | ||
| Molecular Formula: C33H27NO7 | Mol. Weight: 549.57 | Heavy Atoms: 41 |
| Charge: 0 | Is Chiral: True | logP: 4.8581 |
| HBD: 2 | HBA: 8 | TPSA: 111.16 |
| #Bonds: 45 | #Rotatable Bonds: 11 | Shape Complexity: 0.12903225 |
| Stereocomplexity: 0.030303031 | ||