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BioLiP

PDB CCD ID: JS0
Number of entries in BioLiP: 1
Chemical formula: C20 H25 N3 O2
InChI: InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2
InChIKey: CFRADSLCUQTFCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCN1CCN(CC1)CCCOc2cccc3c2nc(cc3)CO
CACTVS 3.385OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
Name:[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol;
8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde
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).
  • 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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