LN2
(2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid
Created: | 2022-07-07 |
Last modified: | 2023-04-26 |
Find Related PDB Entry |
---|
Find related ligands: |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 61 |
Chiral Atom Count | 2 |
Bond Count | 64 |
Aromatic Bond Count | 18 |
Chemical Component Summary | |
---|---|
Name | (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid |
Systematic Name (OpenEye OEToolkits) | (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid |
Formula | C28 H25 F N2 O5 |
Molecular Weight | 488.507 |
Type | NON-POLYMER |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O |
Canonical SMILES | CACTVS | 3.385 | C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O |
InChI | InChI | 1.06 | InChI=1S/C28H25FN2O5/c1-16(28(35)36)30-26(33)25(31-15-21-5-3-4-6-22(21)27(31)34)13-18-7-9-19(10-8-18)23-14-20(17(2)32)11-12-24(23)29/h3-12,14,16,25H,13,15H2,1-2H3,(H,30,33)(H,35,36)/t16-,25-/m0/s1 |
InChIKey | InChI | 1.06 | TXGHAFIFHKHLOM-LMKMVOKYSA-N |
Related Resource References
Resource Name | Reference |
---|---|
PubChem | 168007513 |