FFO
Summary
| Name: | N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid |
| Synonyms: | [6S]-5-FORMYL-TETRAHYDROFOLATE 6S-FOLINIC ACID |
| Formula: | C20 H23 N7 O7 |
| Formal charge: | 0 |
| Formula weight: | 473.439 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid |
| OpenEye OEToolkits | 1.7.2 | 2-[[4-[(2-azanyl-5-methanoyl-4-oxidanylidene-3,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=O)C=3C(=O)NC(=NC=3NC2)N)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | VVIAGPKUTFNRDU-STQMWFEESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 |
| SMILES | CACTVS | 3.370 | NC1=NC2=C(N(C=O)[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C=O)C(=O)NC(=N3)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C=O)C(=O)NC(=N3)N |
