SEQ2FUN

BioLiP

PDB CCD ID: 4I9
Number of entries in BioLiP: 1
Chemical formula: C15 H11 Cl N2 O2
InChI: InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3
InChIKey: IUYFODOLXCDVEV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(Cl)cncc1OC(=O)c2cccc3[nH]ccc23
OpenEye OEToolkits 2.0.7Cc1c(cncc1Cl)OC(=O)c2cccc3c2cc[nH]3
ACDLabs 12.01Cc1c(Cl)cncc1OC(=O)c1cccc2[NH]ccc12
Name:5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
ChEMBL: CHEMBL4862535
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).