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BioLiP

PDB CCD ID: NFK
Number of entries in BioLiP: 12
Chemical formula: C11 H12 N2 O4
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
InChIKey: BYHJHXPTQMMKCA-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O
ACDLabs 12.01O=C(O)C(CC(c1ccccc1NC=O)=O)N
CACTVS 3.385N[CH](CC(=O)c1ccccc1NC=O)C(O)=O
CACTVS 3.385N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O
Name:N'-Formylkynurenine;
(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid
ChEMBL: CHEMBL3577708
ZINC: ZINC000000901361
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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