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BioLiP

PDB CCD ID: JCJ
Number of entries in BioLiP: 4
Chemical formula: C18 H12 Br N5 O
InChI: InChI=1S/C18H12BrN5O/c19-13-2-1-3-15(12-13)24-16(6-10-21-24)18-17(25)7-11-23(22-18)14-4-8-20-9-5-14/h1-12H
InChIKey: YVZCBIBNWBUADR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4
CACTVS 3.385Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4
ACDLabs 12.01O=C1C=CN(N=C1c1ccnn1c1cc(Br)ccc1)c1ccncc1
Name:3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one
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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