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BioLiP

PDB CCD ID: 5JJ
Number of entries in BioLiP: 4
Chemical formula: C20 H17 Cl2 N3
InChI: InChI=1S/C20H17Cl2N3/c1-2-3-4-12-25(20-16(21)6-5-7-17(20)22)14-8-9-19-15(13-14)18(23)10-11-24-19/h5-11,13H,2,12H2,1H3,(H2,23,24)
InChIKey: XBWBLXQDIZDDLL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(N)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)CC#CCC
CACTVS 3.385CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl
OpenEye OEToolkits 1.9.2CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl
Name:N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
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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