SEQ2FUN

BioLiP

PDB CCD ID: C4F
Number of entries in BioLiP: 2
Chemical formula: C15 H14 N2 O
InChI: InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
InChIKey: GHQCCHWTDLTMJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1cccc2c1ncc2Cc3cccc(OC)c3
CACTVS 3.341COc1cccc(Cc2c[nH]c3ncccc23)c1
OpenEye OEToolkits 1.5.0COc1cccc(c1)Cc2c[nH]c3c2cccn3
Name:3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
ChEMBL: CHEMBL1231606
DrugBank: DB07525
ZINC: ZINC000024971421
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).