SEQ2FUN

BioLiP

PDB CCD ID: DQE
Number of entries in BioLiP: 4
Chemical formula: C16 H14 N2 O2
InChI: InChI=1S/C16H14N2O2/c1-2-20-16(19)15-10-13-9-12(3-4-14(13)18-15)11-5-7-17-8-6-11/h3-10,18H,2H2,1H3
InChIKey: HESNUJSXTQZPIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc2cc(ccc2[nH]1)c3ccncc3
CACTVS 3.385CCOC(=O)c1[nH]c2ccc(cc2c1)c3ccncc3
Name:ethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate
ChEMBL: CHEMBL1939870
ZINC: ZINC000082155674

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).