W0T
Summary
| Name: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid |
| Formula: | C18 H11 F13 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 550.271 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H11F13N2O3/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)12(36)33-10(11(34)35)5-7-6-32-9-4-2-1-3-8(7)9/h1-4,6,10,32H,5H2,(H,33,36)(H,34,35)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | VIATWFKQWKXLPP-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
