SEQ2FUN

BioLiP

PDB CCD ID: QUB
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N2 O
InChI: InChI=1S/C13H12N2O/c1-2-9-16-15-10-11-7-8-14-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b15-10+
InChIKey: QNCJWFLSMPZQBD-XNTDXEJSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C=CCON=Cc1ccnc2c1cccc2
ACDLabs 12.01O(\N=C\c1c2ccccc2ncc1)C\C=C
OpenEye OEToolkits 1.7.6C=CCO/N=C/c1ccnc2c1cccc2
CACTVS 3.385C=CCON=Cc1ccnc2ccccc12
CACTVS 3.385C=CCO\N=C\c1ccnc2ccccc12
Name:(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
ZINC: ZINC000095920621
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).