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- ChemComp-NFK: N'-Formylkynurenine -

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Basic information

EntryDatabase: PDB chemical components / ID: NFK
NameName: N'-Formylkynurenine
Synonyms: (2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid

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Chemical information

Composition
Formula: C11H12N2O4 / Number of atoms: 29 / Formula weight: 236.224 / Formal charge: 0
Others

5ti9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NFK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TI9
History
Create componentOct 4, 2016
Initial releaseOct 26, 2016
Modify synonymsMar 1, 2021
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / Rhea / 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(CC(c1ccccc1NC=O)=O)N
CACTVS 3.385N[CH](CC(=O)c1ccccc1NC=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O

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InChI

InChI 1.03InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1

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InChIKey

InChI 1.03BYHJHXPTQMMKCA-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid
OpenEye OEToolkits 2.0.6(2~{S})-2-azanyl-4-(2-formamidophenyl)-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 4 items

PDB-5ti9:
Crystal structure of human TDO in complex with Trp and dioxygen, Northeast Structural Genomics Consortium Target HR6161

PDB-7nge:
Crystal structure of L-Trp/Indoleamine 2,3-dioxygenagse 1 (hIDO1) complex with the JK-loop refined in the closed conformation

PDB-7p0n:
Crystal structure of L-Trp/Indoleamine 2,3-dioxygenagse 1 (hIDO1) complex with the JK-loop refined in the open conformation

PDB-7p0r:
Crystal structure of L-Trp/Indoleamine 2,3-dioxygenase (hIDO1) complex with the JK-loop refined in the intermediate conformation

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