JAJ
Summary
| Name: | 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid |
| Formula: | C28 H27 N3 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 613.659 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid |
| OpenEye OEToolkits | 2.0.6 | 4-[2-[(1~{R})-2-[2-hydroxy-2-oxoethyl(thiophen-2-ylmethyl)amino]-2-oxidanylidene-1-[(2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(c1c(cccc1)OCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H27N3O9S2/c32-24-12-9-18-15-20(10-11-22(18)29-24)42(38,39)30-27(21-6-1-2-7-23(21)40-13-3-8-25(33)34)28(37)31(17-26(35)36)16-19-5-4-14-41-19/h1-2,4-7,9-12,14-15,27,30H,3,8,13,16-17H2,(H,29,32)(H,33,34)(H,35,36)/t27-/m1/s1 |
| InChIKey | InChI | 1.03 | XMWFXIHFGQHVEA-HHHXNRCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCOc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCOc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCC(=O)O |
