SEQ2FUN

BioLiP

PDB CCD ID: TUE
Number of entries in BioLiP: 6
Chemical formula: C17 H16 N4 O
InChI: InChI=1S/C17H16N4O/c1-19-8-13-6-15(10-20-9-13)22-11-12-2-3-14-4-5-17(18)21-16(14)7-12/h2-7,9-10H,1,8,11H2,(H2,18,21)
InChIKey: JWSPKIZRSASLMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(COc3cncc(CN=C)c3)cc2n1
OpenEye OEToolkits 1.7.6C=NCc1cc(cnc1)OCc2ccc3ccc(nc3c2)N
Name:7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine
ZINC: ZINC000263620628
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).