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BioLiP

PDB CCD ID: Y6E
Number of entries in BioLiP: 1
Chemical formula: C25 H23 F N4 O3 S
InChI: InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2c4ccc(cc4)C5(CC5)C#N)F
ACDLabs 12.01O=S(C)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C#N)CC1
CACTVS 3.385C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N
Name:1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
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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