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BioLiP

PDB CCD ID: MXW
Number of entries in BioLiP: 1
Chemical formula: C17 H20 Cl N5 O3 S
InChI: InChI=1S/C17H20ClN5O3S/c1-27(25,26)21-14-4-2-13(3-5-14)12-17(24)23-10-8-22(9-11-23)16-7-6-15(18)19-20-16/h2-7,21H,8-12H2,1H3
InChIKey: KYRURGWSFRSKIC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
CACTVS 3.385C[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
ACDLabs 12.01O=C(Cc1ccc(NS(C)(=O)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1
Name:N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
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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