Chemical Components in the PDB

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NFK : Summary

Code

NFK

One-letter code

X

Molecule name

N'-Formylkynurenine

Synonyms

(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid

Systematic names

ProgramVersionName
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

Formula

C11 H12 N2 O4

Formal charge

0

Molecular weight

236.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(CC(c1ccccc1NC=O)=O)N
SMILES CACTVS 3.385 N[CH](CC(=O)c1ccccc1NC=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O

IUPAC InChI

InChI=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

IUPAC InChI key

BYHJHXPTQMMKCA-QMMMGPOBSA-N
NFK

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned