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BioLiP

PDB CCD ID: MXO
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6 O3 S
InChI: InChI=1S/C18H20N6O3S/c1-28(26,27)22-15-4-2-14(3-5-15)12-18(25)24-10-8-23(9-11-24)17-7-6-16(13-19)20-21-17/h2-7,22H,8-12H2,1H3
InChIKey: LHSUDPHLKGVUSJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Cc1ccc(NS(C)(=O)=O)cc1)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385C[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
OpenEye OEToolkits 2.0.7CS(=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)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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