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BioLiP

PDB CCD ID: YX5
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N6 O3 S
InChI: InChI=1S/C19H22N6O3S/c1-2-29(27,28)23-16-5-3-15(4-6-16)13-19(26)25-11-9-24(10-12-25)18-8-7-17(14-20)21-22-18/h3-8,23H,2,9-13H2,1H3
InChIKey: CQEJWUNDLXSYOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
ACDLabs 12.01O=C(Cc1ccc(NS(=O)(=O)CC)cc1)N1CCN(CC1)c1ccc(C#N)nn1
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
Name:N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide
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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