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BioLiP

PDB CCD ID: A1BB6
Number of entries in BioLiP: 1
Chemical formula: C14 H16 Cl N5
InChI: InChI=1S/C14H16ClN5/c1-19-6-8-20(9-7-19)13-10-12(14(15)18-17-13)11-2-4-16-5-3-11/h2-5,10H,6-9H2,1H3
InChIKey: GEGHOUWQCHWMKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2cc(c(nn2)Cl)c3ccncc3
CACTVS 3.385CN1CCN(CC1)c2cc(c(Cl)nn2)c3ccncc3
ACDLabs 14.52CN1CCN(CC1)c1nnc(Cl)c(c1)c1ccncc1
Name:3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine
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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