SEQ2FUN

BioLiP

PDB CCD ID: E8O
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N2 O3
InChI: InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)
InChIKey: QNFFQLHRCGJHHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(c1ccc(c(c1)C(C)C)OCC(C)C)c2ccc(cn2)C(=O)O
CACTVS 3.385CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2ccc(cn2)C(O)=O
Name:6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
ChEMBL: CHEMBL3425765
ZINC: ZINC000208972471
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).