SEQ2FUN

BioLiP

PDB CCD ID: 9M9
Number of entries in BioLiP: 5
Chemical formula: C17 H17 N3 O
InChI: InChI=1S/C17H17N3O/c18-10-12-2-1-3-15(8-12)21-11-13-4-5-14-6-7-17(19)20-16(14)9-13/h1-9H,10-11,18H2,(H2,19,20)
InChIKey: ADYDYORVGGQJTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CN
CACTVS 3.385NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
Name:7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine
ChEMBL: CHEMBL3736587
ZINC: ZINC000263620228
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).