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BioLiP

PDB CCD ID: IWC
Number of entries in BioLiP: 4
Chemical formula: C20 H20 N4
InChI: InChI=1S/C20H20N4/c1-15-14-20(24-12-4-5-13-24)23-19(21-15)11-10-17-9-8-16-6-2-3-7-18(16)22-17/h2-3,6-11,14H,4-5,12-13H2,1H3/b11-10+
InChIKey: WQNHXIPMGCIKNP-ZHACJKMWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(nc(C=Cc2ccc3ccccc3n2)n1)N4CCCC4
CACTVS 3.385Cc1cc(nc(\C=C\c2ccc3ccccc3n2)n1)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)C=Cc2ccc3ccccc3n2)N4CCCC4
ACDLabs 12.01Cc1nc(nc(c1)N1CCCC1)/C=C/c1ccc2ccccc2n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)/C=C/c2ccc3ccccc3n2)N4CCCC4
Name:2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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