HP9
Summary
| Name: | (2S)-2-azanyl-3-(7-fluoranyl-9-oxidanylidene-xanthen-2-yl)propanoic acid |
| Formula: | C16 H12 F N O4 |
| Formal charge: | 0 |
| Formula weight: | 301.269 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-(7-fluoranyl-9-oxidanylidene-xanthen-2-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H12FNO4/c17-9-2-4-14-11(7-9)15(19)10-5-8(1-3-13(10)22-14)6-12(18)16(20)21/h1-5,7,12H,6,18H2,(H,20,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | BHLMSYCQBMXWKV-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccc2Oc3ccc(F)cc3C(=O)c2c1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc2Oc3ccc(F)cc3C(=O)c2c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C[C@@H](C(=O)O)N)C(=O)c3cc(ccc3O2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CC(C(=O)O)N)C(=O)c3cc(ccc3O2)F |
