SEQ2FUN

BioLiP

PDB CCD ID: CKA
Number of entries in BioLiP: 3
Chemical formula: C10 H6 Cl N O3
InChI: InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)
InChIKey: UAWVRVFHMOSAPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(cc2c1C(C=C(C(O)=O)N2)=O)Cl
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)NC(=CC2=O)C(=O)O
CACTVS 3.385OC(=O)C1=CC(=O)c2ccc(Cl)cc2N1
Name:7-Chlorokynurenic acid;
7-CKA
ChEMBL: CHEMBL311389
ZINC: ZINC000008660417
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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).