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BioLiP Library

PDB CCD ID: 7WE
Number of entries in BioLiP: 1
Chemical formula: C14 H17 Cl N4 O
InChI: InChI=1S/C14H17ClN4O/c1-18(2)9-10-4-6-11(7-5-10)17-12-8-16-19(3)14(20)13(12)15/h4-8,17H,9H2,1-3H3
InChIKey: NERLHNQOXJXDPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CN(C)C)Cl
CACTVS 3.385CN(C)Cc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
ACDLabs 12.01CN1N=CC(Nc2ccc(CN(C)C)cc2)=C(Cl)C1=O
Name:4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
ChEMBL: CHEMBL4870218
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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