FMD
Summary
| Name: | 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUORO-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE |
| Formula: | C20 H20 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 385.389 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1-yl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one |
| OpenEye OEToolkits | 1.5.0 | (3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxy-hex-1-ynyl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc1c(C#CC(O)C(N)C(O)C)c\2c(cc1)NC(=O)C/2=C/c3c(OC)ccn3 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc[nH]c1/C=C/2C(=O)Nc3ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c/23 |
| SMILES | CACTVS | 3.341 | COc1cc[nH]c1C=C2C(=O)Nc3ccc(F)c(C#C[CH](O)[CH](N)[CH](C)O)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H]([C@@H](C#Cc1c(ccc2c1/C(=C/c3c(cc[nH]3)OC)/C(=O)N2)F)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C(C#Cc1c(ccc2c1C(=Cc3c(cc[nH]3)OC)C(=O)N2)F)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | RAKYKJWUUUKCCW-MPLBGYFPSA-N |
