7DX
Summary
| Name: | (2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid |
| Formula: | C28 H27 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 485.597 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H27N3O3S/c32-26(16-22(28(33)34)18-7-3-1-4-8-18)31-25-14-13-20-11-12-21(15-23(20)29-25)27-30-24(17-35-27)19-9-5-2-6-10-19/h2,5-6,9-15,17-18,22H,1,3-4,7-8,16H2,(H,33,34)(H,29,31,32)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | APWRCWKBBYBSJJ-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)C[C@@H](C5CCCCC5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)CC(C5CCCCC5)C(=O)O |
