93W
Summary
| Name: | (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid |
| Formula: | C21 H16 Cl N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 409.822 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | PVDFWPDMZYPBMH-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)c(c(nc2Cl)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)O |
