SEQ2FUN

BioLiP

PDB CCD ID: 9CJ
Number of entries in BioLiP: 2
Chemical formula: C21 H18 N2 O5
InChI: InChI=1S/C21H18N2O5/c1-28-16-4-2-3-13(9-16)10-20(25)23-15-5-6-19(24)17(12-15)18-11-14(21(26)27)7-8-22-18/h2-9,11-12,24H,10H2,1H3,(H,23,25)(H,26,27)
InChIKey: QSWJSOQQNWMPME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(CC(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O)c1
OpenEye OEToolkits 1.7.6COc1cccc(c1)CC(=O)Nc2ccc(c(c2)c3cc(ccn3)C(=O)O)O
Name:2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
ChEMBL: CHEMBL3775272
ZINC: ZINC000263620950
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).