97U
Summary
| Name: | (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid |
| Formula: | C20 H18 Cl N O6 |
| Formal charge: | 0 |
| Formula weight: | 403.813 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | RWQKHEORZBHNRI-BMIGLBTASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl |
