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- ChemComp-FFO: N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: FFO
NameName: 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

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Chemical information

Composition
Formula: C20H23N7O7 / Number of atoms: 57 / Formula weight: 473.439 / Formal charge: 0
Others

1jol

FOZ

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FFO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1JOL / Replaces: FOZ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify formulaSep 6, 2011
Other modificationNov 12, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=O)C=3C(=O)NC(=NC=3NC2)N)CCC(=O)O
CACTVS 3.370NC1=NC2=C(N(C=O)[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.2c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C=O)C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.370NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
OpenEye OEToolkits 1.7.2c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C=O)C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03VVIAGPKUTFNRDU-STQMWFEESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[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 1.7.22-[[4-[(2-azanyl-5-methanoyl-4-oxidanylidene-3,6,7,8-tetrahydropteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid

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